[3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate

C28H32O5 — CID 25023352

IUPAC[3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate
SMILESCOc1cc(O)c(C(=O)[C@@H]2CC=C(CCC=C(C)C)C[C@H]2c2ccccc2)c(OC(C)=O)c1
InChIInChI=1S/C28H32O5/c1-18(2)9-8-10-20-13-14-23(24(15-20)21-11-6-5-7-12-21)28(31)27-25(30)16-22(32-4)17-26(27)33-19(3)29/h5-7,9,11-13,16-17,23-24,30H,8,10,14-15H2,1-4H3/t23-,24+/m1/s1
InChIKeyKLNBAZGISKMTMT-RPWUZVMVSA-N
MW448.56 g/mol
LogP6.38
Rot. Bonds8

About [3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate

[3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate (PubChem CID 25023352) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is [3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate
PubChem CID25023352
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Name[3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate
SMILESCOc1cc(O)c(C(=O)[C@@H]2CC=C(CCC=C(C)C)C[C@H]2c2ccccc2)c(OC(C)=O)c1
InChIInChI=1S/C28H32O5/c1-18(2)9-8-10-20-13-14-23(24(15-20)21-11-6-5-7-12-21)28(31)27-25(30)16-22(32-4)17-26(27)33-19(3)29/h5-7,9,11-13,16-17,23-24,30H,8,10,14-15H2,1-4H3/t23-,24+/m1/s1
InChIKeyKLNBAZGISKMTMT-RPWUZVMVSA-N
XLogP6.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
CID 175847800
(2,4-dihydroxy-6-methoxyphenyl)-[3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
CID 163104926
(2,4-dihydroxy-6-methoxyphenyl)-[(6R)-3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
CID 102238291
(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-[3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
CID 73105499
[(1R,6R)-6-(2,5-difluorophenyl)-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 175847730
(2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
CID 66976619
(2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
CID 14585491
(2,4-dihydroxy-6-methoxyphenyl)-[(1S,2R,6S)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone;(2,6-dihydroxy-4-methylphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone;[(1S,2S,5S)-3-methyl-2-(3-methylbut-2-enyl)-5-phenylcyclohex-3-en-1-yl]-(2,4,6-trihydroxyphenyl)methanone
CID 159820922
3-(2-hydroxy-4,6-dimethoxyphenyl)-5-phenylcyclohex-2-en-1-one
CID 13129301
(2,4-dimethoxyphenyl)-(2-phenylcyclopropyl)methanone
CID 114971202
[(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate
CID 6575957
2-acetyloxy-6-fluoro-4-methoxybenzoic acid
CID 18183431

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate (CID 25023352) is [3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate is COc1cc(O)c(C(=O)[C@@H]2CC=C(CCC=C(C)C)C[C@H]2c2ccccc2)c(OC(C)=O)c1.
What is the InChIKey of [3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate?
The InChIKey is KLNBAZGISKMTMT-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H32O5/c1-18(2)9-8-10-20-13-14-23(24(15-20)21-11-6-5-7-12-21)28(31)27-25(30)16-22(32-4)17-26(27)33-19(3)29/h5-7,9,11-13,16-17,23-24,30H,8,10,14-15H2,1-4H3/t23-,24+/m1/s1.
What are the key properties of [3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate?
[3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate has a molecular weight of 448.56 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 25023352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).