5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one

C119H112O23S2 — CID 159229225

IUPAC5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one
SMILESC=C(O)Cc1cccc2c(=O)c3ccc(CCC(C)=O)c(C)c3oc12.C=C(O)Cc1cccc2c(=O)c3ccc(CCC)c(C)c3oc12.C=C(O)Cc1cccc2c(=O)c3ccc(COC(C)=O)c(C)c3oc12.C=C(O)Cc1cccc2c(=O)c3ccc(COC)c(C)c3oc12.C=C(O)Cc1cccc2c(=O)c3ccc(CSC(C)=O)c(C)c3oc12.C=C(O)Cc1cccc2c(=O)c3ccc(CSC)c(C)c3oc12
InChIInChI=1S/C21H20O4.C20H18O5.C20H18O4S.C20H20O3.C19H18O4.C19H18O3S/c1-12(22)7-8-15-9-10-18-19(24)17-6-4-5-16(11-13(2)23)21(17)25-20(18)14(15)3;1-11(21)9-14-5-4-6-16-18(23)17-8-7-15(10-24-13(3)22)12(2)19(17)25-20(14)16;1-11(21)9-14-5-4-6-16-18(23)17-8-7-15(10-25-13(3)22)12(2)19(17)24-20(14)16;1-4-6-14-9-10-17-18(22)16-8-5-7-15(11-12(2)21)20(16)23-19(17)13(14)3;1-11(20)9-13-5-4-6-15-17(21)16-8-7-14(10-22-3)12(2)18(16)23-19(13)15;1-11(20)9-13-5-4-6-15-17(21)16-8-7-14(10-23-3)12(2)18(16)22-19(13)15/h4-6,9-10,23H,2,7-8,11H2,1,3H3;2*4-8,21H,1,9-10H2,2-3H3;5,7-10,21H,2,4,6,11H2,1,3H3;2*4-8,20H,1,9-10H2,2-3H3
InChIKeyKSRIOOHGDBQOBX-UHFFFAOYSA-N
MW1974.32 g/mol
LogP26.54
Rot. Bonds25

About 5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one

5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one (PubChem CID 159229225) has the molecular formula C119H112O23S2 and a molecular weight of 1974.32 g/mol. Its IUPAC name is 5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one.

Molecular Properties

Compound Name5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one
PubChem CID159229225
Molecular FormulaC119H112O23S2
Molecular Weight1974.32 g/mol
Exact Mass1972.70
IUPAC Name5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one
SMILESC=C(O)Cc1cccc2c(=O)c3ccc(CCC(C)=O)c(C)c3oc12.C=C(O)Cc1cccc2c(=O)c3ccc(CCC)c(C)c3oc12.C=C(O)Cc1cccc2c(=O)c3ccc(COC(C)=O)c(C)c3oc12.C=C(O)Cc1cccc2c(=O)c3ccc(COC)c(C)c3oc12.C=C(O)Cc1cccc2c(=O)c3ccc(CSC(C)=O)c(C)c3oc12.C=C(O)Cc1cccc2c(=O)c3ccc(CSC)c(C)c3oc12
InChIInChI=1S/C21H20O4.C20H18O5.C20H18O4S.C20H20O3.C19H18O4.C19H18O3S/c1-12(22)7-8-15-9-10-18-19(24)17-6-4-5-16(11-13(2)23)21(17)25-20(18)14(15)3;1-11(21)9-14-5-4-6-16-18(23)17-8-7-15(10-24-13(3)22)12(2)19(17)25-20(14)16;1-11(21)9-14-5-4-6-16-18(23)17-8-7-15(10-25-13(3)22)12(2)19(17)24-20(14)16;1-4-6-14-9-10-17-18(22)16-8-5-7-15(11-12(2)21)20(16)23-19(17)13(14)3;1-11(20)9-13-5-4-6-15-17(21)16-8-7-14(10-22-3)12(2)18(16)23-19(13)15;1-11(20)9-13-5-4-6-15-17(21)16-8-7-14(10-23-3)12(2)18(16)22-19(13)15/h4-6,9-10,23H,2,7-8,11H2,1,3H3;2*4-8,21H,1,9-10H2,2-3H3;5,7-10,21H,2,4,6,11H2,1,3H3;2*4-8,20H,1,9-10H2,2-3H3
InChIKeyKSRIOOHGDBQOBX-UHFFFAOYSA-N
XLogP26.54
TPSA372.31 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001974.32
LogP ≤ 526.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one with MolForge

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Related Compounds

Carbon Black
CID 172866199
3-[2-Carboxy-2-(9-oxoxanthen-2-yl)propyl]sulfanyl-2-methyl-2-(9-oxoxanthen-2-yl)propanoic acid
CID 118721533
2-Methylbenzo[c]xanthen-7-one
CID 139042638
3-Methylbenzo[1,2-c:5,4-c']dichromen-6(8H)-one
CID 139086777
2-[5,6-Bis(5-methyl-2-propan-2-ylcyclohexyl)-9-oxoxanthen-4-yl]acetic acid
CID 54075788
[6-(2-Hydroxy-3-methylsulfanylpropyl)-4-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 57124222
4-[[(4-Tert-butylphenyl)-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]sulfanylmethyl]benzoic acid
CID 69717115
4-[(4-Tert-butylphenyl)methylsulfanyl-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid
CID 69717117
Bis(3-[bis(sulfanyl)methyl]-6-tert-butyl-2,4-dimethylphenol);4-[2,6-ditert-butyl-4-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanylmethyl]phenoxy]carbonylbenzoic acid
CID 87669738
Methyl 4-[4-[4-[4-(4-acetyl-3-phenylmethoxyphenyl)-2,5-dimethylphenyl]-2,5-dihexylphenyl]-2,5-dimethylphenyl]-2-methylbenzoate
CID 89504148
Methyl 4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-acetyl-3-phenylmethoxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-2,5-dihexylphenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]-2,5-dihexylphenyl]-2,5-dimethylphenyl]-2,5-dimethylphenyl]-2-methylbenzoate
CID 89504149
[3-[2-[3-(2-Diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxy-2,2-bis[[2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetyl]oxymethyl]propyl] 2-[3-(2-diphenylphosphorylcarbonyl-3,5-dimethylphenoxy)propylsulfanyl]acetate
CID 118545406

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one?
The IUPAC name of 5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one (CID 159229225) is 5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one.
What is the SMILES notation for 5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one?
The canonical SMILES for 5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one is C=C(O)Cc1cccc2c(=O)c3ccc(CCC(C)=O)c(C)c3oc12.C=C(O)Cc1cccc2c(=O)c3ccc(CCC)c(C)c3oc12.C=C(O)Cc1cccc2c(=O)c3ccc(COC(C)=O)c(C)c3oc12.C=C(O)Cc1cccc2c(=O)c3ccc(COC)c(C)c3oc12.C=C(O)Cc1cccc2c(=O)c3ccc(CSC(C)=O)c(C)c3oc12.C=C(O)Cc1cccc2c(=O)c3ccc(CSC)c(C)c3oc12.
What is the InChIKey of 5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one?
The InChIKey is KSRIOOHGDBQOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4.C20H18O5.C20H18O4S.C20H20O3.C19H18O4.C19H18O3S/c1-12(22)7-8-15-9-10-18-19(24)17-6-4-5-16(11-13(2)23)21(17)25-20(18)14(15)3;1-11(21)9-14-5-4-6-16-18(23)17-8-7-15(10-24-13(3)22)12(2)19(17)25-20(14)16;1-11(21)9-14-5-4-6-16-18(23)17-8-7-15(10-25-13(3)22)12(2)19(17)24-20(14)16;1-4-6-14-9-10-17-18(22)16-8-5-7-15(11-12(2)21)20(16)23-19(17)13(14)3;1-11(20)9-13-5-4-6-15-17(21)16-8-7-14(10-22-3)12(2)18(16)23-19(13)15;1-11(20)9-13-5-4-6-15-17(21)16-8-7-14(10-23-3)12(2)18(16)22-19(13)15/h4-6,9-10,23H,2,7-8,11H2,1,3H3;2*4-8,21H,1,9-10H2,2-3H3;5,7-10,21H,2,4,6,11H2,1,3H3;2*4-8,20H,1,9-10H2,2-3H3.
What are the key properties of 5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one?
5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one has a molecular weight of 1974.32 g/mol, XLogP of 26.54, 25 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyprop-2-enyl)-3-(methoxymethyl)-4-methylxanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(methylsulfanylmethyl)xanthen-9-one;5-(2-hydroxyprop-2-enyl)-4-methyl-3-(3-oxobutyl)xanthen-9-one;[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl acetate;S-[[5-(2-hydroxyprop-2-enyl)-4-methyl-9-oxoxanthen-3-yl]methyl] ethanethioate;5-(2-hydroxyprop-2-enyl)-4-methyl-3-propylxanthen-9-one is sourced from PubChem (CID 159229225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).