[(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate

C27H39BrO4 — CID 90128581

IUPAC[(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-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(C(C)(C)CCCCCCBr)cc1O
InChIInChI=1S/C27H39BrO4/c1-18(2)22-11-10-20(17-32-19(3)29)14-23(22)26-24(30)15-21(16-25(26)31)27(4,5)12-8-6-7-9-13-28/h14-16,22-23,30-31H,1,6-13,17H2,2-5H3/t22-,23+/m0/s1
InChIKeyLXJMECZQDZUFTF-XZOQPEGZSA-N
MW507.51 g/mol
LogP7.28
Rot. Bonds11

About [(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate

[(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate (PubChem CID 90128581) has the molecular formula C27H39BrO4 and a molecular weight of 507.51 g/mol. Its IUPAC name is [(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
PubChem CID90128581
Molecular FormulaC27H39BrO4
Molecular Weight507.51 g/mol
Exact Mass506.20
IUPAC Name[(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-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(C(C)(C)CCCCCCBr)cc1O
InChIInChI=1S/C27H39BrO4/c1-18(2)22-11-10-20(17-32-19(3)29)14-23(22)26-24(30)15-21(16-25(26)31)27(4,5)12-8-6-7-9-13-28/h14-16,22-23,30-31H,1,6-13,17H2,2-5H3/t22-,23+/m0/s1
InChIKeyLXJMECZQDZUFTF-XZOQPEGZSA-N
XLogP7.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(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)-3-[4-(6-bromo-2-methylhexan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 144611217
[(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
[(3S,4S)-3-(2,6-dihydroxy-4-pentylphenyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 118388857
5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 118642871
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
[(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
2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
CID 158976259
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-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 123506796
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
(1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide
CID 90128567

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?
The IUPAC name of [(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) is [(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-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(C(C)(C)CCCCCCBr)cc1O.
What is the InChIKey of [(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?
The InChIKey is LXJMECZQDZUFTF-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H39BrO4/c1-18(2)22-11-10-20(17-32-19(3)29)14-23(22)26-24(30)15-21(16-25(26)31)27(4,5)12-8-6-7-9-13-28/h14-16,22-23,30-31H,1,6-13,17H2,2-5H3/t22-,23+/m0/s1.
What are the key properties of [(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?
[(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate has a molecular weight of 507.51 g/mol, XLogP of 7.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 90128581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).