1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one

C33H34O8 — CID 163015251

IUPAC1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one
SMILESCOc1cc(C=CC(O)=CC(=O)[C@H]2[C@@H](c3ccc(OC)c(OC)c3)C=CC[C@@H]2c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C33H34O8/c1-38-29-15-11-22(18-32(29)41-4)25-7-5-6-24(21-10-14-27(36)31(17-21)40-3)33(25)28(37)19-23(34)12-8-20-9-13-26(35)30(16-20)39-2/h5,7-19,24-25,33-36H,6H2,1-4H3/t24-,25-,33-/m1/s1
InChIKeyCTLWDLSCUILOFP-WTBTXGFSSA-N
MW558.63 g/mol
LogP6.30
Rot. Bonds10

About 1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one

1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one (PubChem CID 163015251) has the molecular formula C33H34O8 and a molecular weight of 558.63 g/mol. Its IUPAC name is 1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one
PubChem CID163015251
Molecular FormulaC33H34O8
Molecular Weight558.63 g/mol
Exact Mass558.23
IUPAC Name1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one
SMILESCOc1cc(C=CC(O)=CC(=O)[C@H]2[C@@H](c3ccc(OC)c(OC)c3)C=CC[C@@H]2c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C33H34O8/c1-38-29-15-11-22(18-32(29)41-4)25-7-5-6-24(21-10-14-27(36)31(17-21)40-3)33(25)28(37)19-23(34)12-8-20-9-13-26(35)30(16-20)39-2/h5,7-19,24-25,33-36H,6H2,1-4H3/t24-,25-,33-/m1/s1
InChIKeyCTLWDLSCUILOFP-WTBTXGFSSA-N
XLogP6.30
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 56.30
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'}

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Related Compounds

4-[(E)-2-[(1R,2S)-2-(3,4-dimethoxyphenyl)cyclohex-3-en-1-yl]ethenyl]-2-methoxyphenol
CID 101465274
(1E,4Z,6E)-5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 171768244
(3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal
CID 46175117
(E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 118728407
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 163043519
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 172725017
(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
CID 5372374
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one?
The IUPAC name of 1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one (CID 163015251) is 1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one.
What is the SMILES notation for 1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one?
The canonical SMILES for 1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one is COc1cc(C=CC(O)=CC(=O)[C@H]2[C@@H](c3ccc(OC)c(OC)c3)C=CC[C@@H]2c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one?
The InChIKey is CTLWDLSCUILOFP-WTBTXGFSSA-N. The full InChI is InChI=1S/C33H34O8/c1-38-29-15-11-22(18-32(29)41-4)25-7-5-6-24(21-10-14-27(36)31(17-21)40-3)33(25)28(37)19-23(34)12-8-20-9-13-26(35)30(16-20)39-2/h5,7-19,24-25,33-36H,6H2,1-4H3/t24-,25-,33-/m1/s1.
What are the key properties of 1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one?
1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one has a molecular weight of 558.63 g/mol, XLogP of 6.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,6S)-2-(3,4-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)cyclohex-3-en-1-yl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dien-1-one is sourced from PubChem (CID 163015251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).