(1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide

C25H39NO3 — CID 90128567

IUPAC(1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide
SMILESC=C(C)[C@@H]1CC[C@@H](C(N)=O)C[C@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIInChI=1S/C25H39NO3/c1-6-7-8-9-12-25(4,5)18-14-21(27)23(22(28)15-18)20-13-17(24(26)29)10-11-19(20)16(2)3/h14-15,17,19-20,27-28H,2,6-13H2,1,3-5H3,(H2,26,29)/t17-,19+,20-/m1/s1
InChIKeyVBYAYZPTXRWWSQ-YZGWKJHDSA-N
MW401.59 g/mol
LogP5.91
Rot. Bonds9

About (1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide

(1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide (PubChem CID 90128567) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is (1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide
PubChem CID90128567
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name(1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide
SMILESC=C(C)[C@@H]1CC[C@@H](C(N)=O)C[C@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIInChI=1S/C25H39NO3/c1-6-7-8-9-12-25(4,5)18-14-21(27)23(22(28)15-18)20-13-17(24(26)29)10-11-19(20)16(2)3/h14-15,17,19-20,27-28H,2,6-13H2,1,3-5H3,(H2,26,29)/t17-,19+,20-/m1/s1
InChIKeyVBYAYZPTXRWWSQ-YZGWKJHDSA-N
XLogP5.91
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

[(1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone
CID 90128568
[3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexyl]-morpholin-4-ylmethanone
CID 118404094
2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 123506796
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
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]tetracyclo[4.3.0.01,8.02,9]nonan-5-one
CID 123327049
(4S)-4-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethylbicyclo[3.1.1]heptan-2-one;ethane
CID 142270105
2-[(1R,2S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 71046279
3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
CID 53237275
[(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
N-cyclohexyl-2,6-dihydroxy-4-(2-methyloctan-2-yl)benzamide
CID 164538930

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide (CID 90128567) is (1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide is C=C(C)[C@@H]1CC[C@@H](C(N)=O)C[C@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O.
What is the InChIKey of (1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide?
The InChIKey is VBYAYZPTXRWWSQ-YZGWKJHDSA-N. The full InChI is InChI=1S/C25H39NO3/c1-6-7-8-9-12-25(4,5)18-14-21(27)23(22(28)15-18)20-13-17(24(26)29)10-11-19(20)16(2)3/h14-15,17,19-20,27-28H,2,6-13H2,1,3-5H3,(H2,26,29)/t17-,19+,20-/m1/s1.
What are the key properties of (1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide?
(1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide has a molecular weight of 401.59 g/mol, XLogP of 5.91, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-3-[2,6-dihydroxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 90128567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).