11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one

C28H28O6 — CID 162986751

IUPAC11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one
SMILESCC(C)=CCCC1(C)C=Cc2cc3c(=O)c4c(O)cc5c(c4oc3c(O)c2O1)C=CC(C)(C)O5
InChIInChI=1S/C28H28O6/c1-15(2)7-6-10-28(5)12-8-16-13-18-22(30)21-19(29)14-20-17(9-11-27(3,4)33-20)25(21)32-26(18)23(31)24(16)34-28/h7-9,11-14,29,31H,6,10H2,1-5H3
InChIKeyRXLXNBUNYYKWKN-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.45
Rot. Bonds3

About 11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one

11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one (PubChem CID 162986751) has the molecular formula C28H28O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is 11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one.

Molecular Properties

Compound Name11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one
PubChem CID162986751
Molecular FormulaC28H28O6
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one
SMILESCC(C)=CCCC1(C)C=Cc2cc3c(=O)c4c(O)cc5c(c4oc3c(O)c2O1)C=CC(C)(C)O5
InChIInChI=1S/C28H28O6/c1-15(2)7-6-10-28(5)12-8-16-13-18-22(30)21-19(29)14-20-17(9-11-27(3,4)33-20)25(21)32-26(18)23(31)24(16)34-28/h7-9,11-14,29,31H,6,10H2,1-5H3
InChIKeyRXLXNBUNYYKWKN-UHFFFAOYSA-N
XLogP6.45
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one with MolForge

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Related Compounds

(3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-6,11-dihydroxy-3-methylpyrano[2,3-c]xanthen-7-one
CID 163049542
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one
CID 122203736
(2R,8R)-5-hydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-8-methyl-8-(4-methylpent-3-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 162972670
(8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
CID 163073543
7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 11567425
5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one
CID 11167365
(2R)-2,7-dimethyl-2-(4-methylpent-3-enyl)chromen-6-ol
CID 134968550
(2R)-2-methyl-2-(4-methylpent-3-enyl)chromene
CID 177454161
5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
CID 45113120
9-hydroxy-8-[3-[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-1,4-dioxonaphthalen-2-yl]-3,3-dimethylbenzo[f]chromene-7,10-dione
CID 136862759
7-butyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol
CID 154673208
8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde
CID 10245493

Frequently Asked Questions

What is the IUPAC name of 11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one?
The IUPAC name of 11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one (CID 162986751) is 11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one.
What is the SMILES notation for 11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one?
The canonical SMILES for 11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one is CC(C)=CCCC1(C)C=Cc2cc3c(=O)c4c(O)cc5c(c4oc3c(O)c2O1)C=CC(C)(C)O5.
What is the InChIKey of 11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one?
The InChIKey is RXLXNBUNYYKWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O6/c1-15(2)7-6-10-28(5)12-8-16-13-18-22(30)21-19(29)14-20-17(9-11-27(3,4)33-20)25(21)32-26(18)23(31)24(16)34-28/h7-9,11-14,29,31H,6,10H2,1-5H3.
What are the key properties of 11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one?
11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one has a molecular weight of 460.53 g/mol, XLogP of 6.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,22-dihydroxy-7,7,19-trimethyl-19-(4-methylpent-3-enyl)-2,8,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,17,21-octaen-13-one is sourced from PubChem (CID 162986751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).