(1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one

C27H34O7 — CID 170989972

IUPAC(1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one
SMILESCOc1ccc(-c2cc3c(c(=O)o2)C[C@@H]2[C@@]4(C)[C@@H](O)C[C@H](O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1
InChIInChI=1S/C27H34O7/c1-24(2)21(28)14-22(29)26(4)20-12-17-19(34-25(20,3)10-11-27(24,26)31)13-18(33-23(17)30)15-6-8-16(32-5)9-7-15/h6-9,13,20-22,28-29,31H,10-12,14H2,1-5H3/t20-,21-,22-,25+,26-,27+/m0/s1
InChIKeyISWGEPLGYBTQEQ-HGRMQABVSA-N
MW470.56 g/mol
LogP3.31
Rot. Bonds2

About (1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one

(1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one (PubChem CID 170989972) has the molecular formula C27H34O7 and a molecular weight of 470.56 g/mol. Its IUPAC name is (1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one.

Molecular Properties

Compound Name(1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one
PubChem CID170989972
Molecular FormulaC27H34O7
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Name(1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one
SMILESCOc1ccc(-c2cc3c(c(=O)o2)C[C@@H]2[C@@]4(C)[C@@H](O)C[C@H](O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1
InChIInChI=1S/C27H34O7/c1-24(2)21(28)14-22(29)26(4)20-12-17-19(34-25(20,3)10-11-27(24,26)31)13-18(33-23(17)30)15-6-8-16(32-5)9-7-15/h6-9,13,20-22,28-29,31H,10-12,14H2,1-5H3/t20-,21-,22-,25+,26-,27+/m0/s1
InChIKeyISWGEPLGYBTQEQ-HGRMQABVSA-N
XLogP3.31
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one?
The IUPAC name of (1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one (CID 170989972) is (1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one.
What is the SMILES notation for (1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one?
The canonical SMILES for (1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one is COc1ccc(-c2cc3c(c(=O)o2)C[C@@H]2[C@@]4(C)[C@@H](O)C[C@H](O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1.
What is the InChIKey of (1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one?
The InChIKey is ISWGEPLGYBTQEQ-HGRMQABVSA-N. The full InChI is InChI=1S/C27H34O7/c1-24(2)21(28)14-22(29)26(4)20-12-17-19(34-25(20,3)10-11-27(24,26)31)13-18(33-23(17)30)15-6-8-16(32-5)9-7-15/h6-9,13,20-22,28-29,31H,10-12,14H2,1-5H3/t20-,21-,22-,25+,26-,27+/m0/s1.
What are the key properties of (1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one?
(1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one has a molecular weight of 470.56 g/mol, XLogP of 3.31, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S,7R,10R)-3,5,7-trihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one is sourced from PubChem (CID 170989972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).