(6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one

C36H42O8 — CID 71463189

IUPAC(6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one
SMILESCOc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O[C@H]3C=C(C)[C@@H](O)C[C@@H]3[C@@H](C)CC(=O)C=C(C)C)c(OC)c2)ccc1O
InChIInChI=1S/C36H42O8/c1-22(2)15-29(39)16-23(3)30-21-32(41)24(4)17-34(30)44-33-14-10-26(19-36(33)43-6)8-12-28(38)20-27(37)11-7-25-9-13-31(40)35(18-25)42-5/h7-15,17-20,23,30,32,34,38,40-41H,16,21H2,1-6H3/b11-7+,12-8+,28-20-/t23-,30+,32-,34-/m0/s1
InChIKeyHTVBTQQABFDJOC-GJBMVETDSA-N
MW602.72 g/mol
LogP6.78
Rot. Bonds13

About (6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one

(6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one (PubChem CID 71463189) has the molecular formula C36H42O8 and a molecular weight of 602.72 g/mol. Its IUPAC name is (6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one.

Molecular Properties

Compound Name(6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one
PubChem CID71463189
Molecular FormulaC36H42O8
Molecular Weight602.72 g/mol
Exact Mass602.29
IUPAC Name(6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one
SMILESCOc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O[C@H]3C=C(C)[C@@H](O)C[C@@H]3[C@@H](C)CC(=O)C=C(C)C)c(OC)c2)ccc1O
InChIInChI=1S/C36H42O8/c1-22(2)15-29(39)16-23(3)30-21-32(41)24(4)17-34(30)44-33-14-10-26(19-36(33)43-6)8-12-28(38)20-27(37)11-7-25-9-13-31(40)35(18-25)42-5/h7-15,17-20,23,30,32,34,38,40-41H,16,21H2,1-6H3/b11-7+,12-8+,28-20-/t23-,30+,32-,34-/m0/s1
InChIKeyHTVBTQQABFDJOC-GJBMVETDSA-N
XLogP6.78
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one?
The IUPAC name of (6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one (CID 71463189) is (6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one.
What is the SMILES notation for (6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one?
The canonical SMILES for (6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one is COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O[C@H]3C=C(C)[C@@H](O)C[C@@H]3[C@@H](C)CC(=O)C=C(C)C)c(OC)c2)ccc1O.
What is the InChIKey of (6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one?
The InChIKey is HTVBTQQABFDJOC-GJBMVETDSA-N. The full InChI is InChI=1S/C36H42O8/c1-22(2)15-29(39)16-23(3)30-21-32(41)24(4)17-34(30)44-33-14-10-26(19-36(33)43-6)8-12-28(38)20-27(37)11-7-25-9-13-31(40)35(18-25)42-5/h7-15,17-20,23,30,32,34,38,40-41H,16,21H2,1-6H3/b11-7+,12-8+,28-20-/t23-,30+,32-,34-/m0/s1.
What are the key properties of (6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one?
(6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one has a molecular weight of 602.72 g/mol, XLogP of 6.78, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one is sourced from PubChem (CID 71463189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).