(1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol

C29H41NO3 — CID 88605938

IUPAC(1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol
SMILESCCCCCCC(C)(C)c1ccc([C@H]2C[C@H](O)CC[C@@H]2C=NO)c(OCc2ccccc2)c1
InChIInChI=1S/C29H41NO3/c1-4-5-6-10-17-29(2,3)24-14-16-26(27-19-25(31)15-13-23(27)20-30-32)28(18-24)33-21-22-11-8-7-9-12-22/h7-9,11-12,14,16,18,20,23,25,27,31-32H,4-6,10,13,15,17,19,21H2,1-3H3/t23-,25-,27+/m1/s1
InChIKeyXAHBBFIKAMPHOU-HYZYYIOASA-N
MW451.65 g/mol
LogP7.22
Rot. Bonds11

About (1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol

(1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol (PubChem CID 88605938) has the molecular formula C29H41NO3 and a molecular weight of 451.65 g/mol. Its IUPAC name is (1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol
PubChem CID88605938
Molecular FormulaC29H41NO3
Molecular Weight451.65 g/mol
Exact Mass451.31
IUPAC Name(1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol
SMILESCCCCCCC(C)(C)c1ccc([C@H]2C[C@H](O)CC[C@@H]2C=NO)c(OCc2ccccc2)c1
InChIInChI=1S/C29H41NO3/c1-4-5-6-10-17-29(2,3)24-14-16-26(27-19-25(31)15-13-23(27)20-30-32)28(18-24)33-21-22-11-8-7-9-12-22/h7-9,11-12,14,16,18,20,23,25,27,31-32H,4-6,10,13,15,17,19,21H2,1-3H3/t23-,25-,27+/m1/s1
InChIKeyXAHBBFIKAMPHOU-HYZYYIOASA-N
XLogP7.22
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,3S,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol
CID 54069720
(1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol
CID 13105210
(1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine
CID 54001672
trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
CID 70528766
cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
CID 70360113
3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one
CID 19855395
(1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol
CID 57384417
3-methyl-5-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohex-2-en-1-one
CID 12788294
cis-(1R,3S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-5-oxocyclohexane-1-carbonitrile
CID 70359890
[2-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-5-(2-methyloctan-2-yl)phenyl] benzoate
CID 57134004
2-[(1R,2S,5R)-5-hydroxy-2-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788220
1-(2-methylnonan-2-yl)-3-phenylmethoxybenzene
CID 141065806

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol?
The IUPAC name of (1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol (CID 88605938) is (1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol.
What is the SMILES notation for (1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol?
The canonical SMILES for (1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol is CCCCCCC(C)(C)c1ccc([C@H]2C[C@H](O)CC[C@@H]2C=NO)c(OCc2ccccc2)c1.
What is the InChIKey of (1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol?
The InChIKey is XAHBBFIKAMPHOU-HYZYYIOASA-N. The full InChI is InChI=1S/C29H41NO3/c1-4-5-6-10-17-29(2,3)24-14-16-26(27-19-25(31)15-13-23(27)20-30-32)28(18-24)33-21-22-11-8-7-9-12-22/h7-9,11-12,14,16,18,20,23,25,27,31-32H,4-6,10,13,15,17,19,21H2,1-3H3/t23-,25-,27+/m1/s1.
What are the key properties of (1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol?
(1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol has a molecular weight of 451.65 g/mol, XLogP of 7.22, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol is sourced from PubChem (CID 88605938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).