1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one

C30H38O6 — CID 73068070

IUPAC1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one
SMILESC=C1C(C(C)C2CC=C(C)C(=O)O2)=CCC2(C)C1CC1(O)C=C3C=CC(=O)OC(C)(C)C3C(O)CC12
InChIInChI=1S/C30H38O6/c1-16-7-9-23(35-27(16)33)18(3)20-11-12-29(6)21(17(20)2)15-30(34)14-19-8-10-25(32)36-28(4,5)26(19)22(31)13-24(29)30/h7-8,10-11,14,18,21-24,26,31,34H,2,9,12-13,15H2,1,3-6H3
InChIKeySJCQJLRZUFTNFT-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.34
Rot. Bonds2

About 1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one

1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one (PubChem CID 73068070) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is 1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one.

Molecular Properties

Compound Name1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one
PubChem CID73068070
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one
SMILESC=C1C(C(C)C2CC=C(C)C(=O)O2)=CCC2(C)C1CC1(O)C=C3C=CC(=O)OC(C)(C)C3C(O)CC12
InChIInChI=1S/C30H38O6/c1-16-7-9-23(35-27(16)33)18(3)20-11-12-29(6)21(17(20)2)15-30(34)14-19-8-10-25(32)36-28(4,5)26(19)22(31)13-24(29)30/h7-8,10-11,14,18,21-24,26,31,34H,2,9,12-13,15H2,1,3-6H3
InChIKeySJCQJLRZUFTNFT-UHFFFAOYSA-N
XLogP4.34
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one with MolForge

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Related Compounds

[(1S,9R,10R,12S,13R,18R)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-10-yl] acetate
CID 162883363
1,10,16-trihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one
CID 73041608
[1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate
CID 75058745
(1R,9R,12S,13R,16R,18R)-1,16-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-6-one
CID 162873103
(1R,2R,4R,10S,11R,13S,14R,17R,19R)-1,11,17-trihydroxy-9,9,14-trimethyl-18-methylidene-17-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxapentacyclo[11.7.0.02,4.04,10.014,19]icos-5-en-7-one
CID 162851139
(9R,13R,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 44560613
(9R,13S,16S,17R)-8,8,13,17-tetramethyl-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 163000585
[(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate
CID 11577263
(3aR,4S,5aS,6S,9aS,9bR)-4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 162879391
4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14191287
(9R,13R,16S,17R)-16-[1-hydroxy-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 102004744
(1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
CID 162903583

Frequently Asked Questions

What is the IUPAC name of 1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one?
The IUPAC name of 1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one (CID 73068070) is 1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one.
What is the SMILES notation for 1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one?
The canonical SMILES for 1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one is C=C1C(C(C)C2CC=C(C)C(=O)O2)=CCC2(C)C1CC1(O)C=C3C=CC(=O)OC(C)(C)C3C(O)CC12.
What is the InChIKey of 1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one?
The InChIKey is SJCQJLRZUFTNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O6/c1-16-7-9-23(35-27(16)33)18(3)20-11-12-29(6)21(17(20)2)15-30(34)14-19-8-10-25(32)36-28(4,5)26(19)22(31)13-24(29)30/h7-8,10-11,14,18,21-24,26,31,34H,2,9,12-13,15H2,1,3-6H3.
What are the key properties of 1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one?
1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one has a molecular weight of 494.63 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dihydroxy-8,8,13-trimethyl-17-methylidene-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4,15-trien-6-one is sourced from PubChem (CID 73068070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).