[(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate

C29H40O4 — CID 90128633

IUPAC[(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
SMILESC=C(C)[C@H]1CCC(COC(C)=O)=C[C@@H]1c1c(O)cc(C2(/C=C\CCCC)CCCC2)cc1O
InChIInChI=1S/C29H40O4/c1-5-6-7-8-13-29(14-9-10-15-29)23-17-26(31)28(27(32)18-23)25-16-22(19-33-21(4)30)11-12-24(25)20(2)3/h8,13,16-18,24-25,31-32H,2,5-7,9-12,14-15,19H2,1,3-4H3/b13-8-/t24-,25+/m1/s1
InChIKeyUYKACJGDZSRWPL-PHPKZAKRSA-N
MW452.64 g/mol
LogP7.22
Rot. Bonds9

About [(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate

[(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate (PubChem CID 90128633) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is [(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
PubChem CID90128633
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name[(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
SMILESC=C(C)[C@H]1CCC(COC(C)=O)=C[C@@H]1c1c(O)cc(C2(/C=C\CCCC)CCCC2)cc1O
InChIInChI=1S/C29H40O4/c1-5-6-7-8-13-29(14-9-10-15-29)23-17-26(31)28(27(32)18-23)25-16-22(19-33-21(4)30)11-12-24(25)20(2)3/h8,13,16-18,24-25,31-32H,2,5-7,9-12,14-15,19H2,1,3-4H3/b13-8-/t24-,25+/m1/s1
InChIKeyUYKACJGDZSRWPL-PHPKZAKRSA-N
XLogP7.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;[(3S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate;[(3S)-3-[4-(2-hexyl-1,3-dithiolan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 144611263
[(3S,4S)-3-(2,6-dihydroxy-4-pentylphenyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 118388857
5-[1-[(Z)-hex-1-enyl]cyclopentyl]-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol;bis(5-(1-hexylcyclopentyl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol);5-(2-hexyl-1,3-dithiolan-2-yl)-2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 159658468
[(3S)-3-[4-(6-bromo-2-methylhexan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 144611217
[(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 90128581
[(3S)-3-[4-(7-bromo-2-methylheptan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 144611255
[(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 118620551
5-[1-(5-bromopentyl)cyclopentyl]-2-[3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 123796369
2-[(1R,6R)-3-(fluoromethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 157062321
hexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate
CID 118620202
2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 139494848
[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl azetidine-1-carboxylate
CID 140748281

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate (CID 90128633) is [(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate is C=C(C)[C@H]1CCC(COC(C)=O)=C[C@@H]1c1c(O)cc(C2(/C=C\CCCC)CCCC2)cc1O.
What is the InChIKey of [(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?
The InChIKey is UYKACJGDZSRWPL-PHPKZAKRSA-N. The full InChI is InChI=1S/C29H40O4/c1-5-6-7-8-13-29(14-9-10-15-29)23-17-26(31)28(27(32)18-23)25-16-22(19-33-21(4)30)11-12-24(25)20(2)3/h8,13,16-18,24-25,31-32H,2,5-7,9-12,14-15,19H2,1,3-4H3/b13-8-/t24-,25+/m1/s1.
What are the key properties of [(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?
[(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate has a molecular weight of 452.64 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 90128633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).