(2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one

C35H44O4 — CID 163032163

IUPAC(2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one
SMILESCC1=C[C@@H](c2c(O)c3c(c([C@@H]4C=C(C)CC[C@H]4C(C)C)c2O)O[C@@H](c2ccccc2)CC3=O)[C@H](C(C)C)CC1
InChIInChI=1S/C35H44O4/c1-19(2)24-14-12-21(5)16-26(24)30-33(37)31(27-17-22(6)13-15-25(27)20(3)4)35-32(34(30)38)28(36)18-29(39-35)23-10-8-7-9-11-23/h7-11,16-17,19-20,24-27,29,37-38H,12-15,18H2,1-6H3/t24-,25-,26+,27+,29+/m0/s1
InChIKeyCVKXAEQFTCAGJZ-SJBMPIJESA-N
MW528.73 g/mol
LogP9.00
Rot. Bonds5

About (2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one

(2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 163032163) has the molecular formula C35H44O4 and a molecular weight of 528.73 g/mol. Its IUPAC name is (2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID163032163
Molecular FormulaC35H44O4
Molecular Weight528.73 g/mol
Exact Mass528.32
IUPAC Name(2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one
SMILESCC1=C[C@@H](c2c(O)c3c(c([C@@H]4C=C(C)CC[C@H]4C(C)C)c2O)O[C@@H](c2ccccc2)CC3=O)[C@H](C(C)C)CC1
InChIInChI=1S/C35H44O4/c1-19(2)24-14-12-21(5)16-26(24)30-33(37)31(27-17-22(6)13-15-25(27)20(3)4)35-32(34(30)38)28(36)18-29(39-35)23-10-8-7-9-11-23/h7-11,16-17,19-20,24-27,29,37-38H,12-15,18H2,1-6H3/t24-,25-,26+,27+,29+/m0/s1
InChIKeyCVKXAEQFTCAGJZ-SJBMPIJESA-N
XLogP9.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one with MolForge

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Related Compounds

5-hydroxy-7-methoxy-6-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one
CID 102431468
3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one
CID 74819238
(2R,12R)-5-hydroxy-6,8,8,10,10-pentamethyl-2-phenyl-12-propan-2-yl-3,12-dihydro-2H-pyrano[2,3-a]xanthene-4,9,11-trione
CID 162967343
(2S)-5-hydroxy-6,8,8-trimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 102434194
5-phenyloxolane-2,3-dione
CID 14450727
5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione
CID 73194135
5,8-dihydroxy-7-(hydroxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 122415336
(2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 38360858
(E)-5-[8-[(E)-6-carboxy-1-phenylhex-1-en-3-yl]-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-6-enoic acid
CID 56834170
(5R)-5-[(2R)-8-[(3S)-6-carboxy-1-phenylhex-1-en-3-yl]-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-6-enoic acid
CID 162907296
5,6,7-trihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162859552
(2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 3075480

Frequently Asked Questions

What is the IUPAC name of (2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one (CID 163032163) is (2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one is CC1=C[C@@H](c2c(O)c3c(c([C@@H]4C=C(C)CC[C@H]4C(C)C)c2O)O[C@@H](c2ccccc2)CC3=O)[C@H](C(C)C)CC1.
What is the InChIKey of (2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is CVKXAEQFTCAGJZ-SJBMPIJESA-N. The full InChI is InChI=1S/C35H44O4/c1-19(2)24-14-12-21(5)16-26(24)30-33(37)31(27-17-22(6)13-15-25(27)20(3)4)35-32(34(30)38)28(36)18-29(39-35)23-10-8-7-9-11-23/h7-11,16-17,19-20,24-27,29,37-38H,12-15,18H2,1-6H3/t24-,25-,26+,27+,29+/m0/s1.
What are the key properties of (2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one?
(2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 528.73 g/mol, XLogP of 9.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5,7-dihydroxy-6,8-bis[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163032163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).