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

C29H42O2 — CID 54069720

IUPAC(1R,3S,4R)-4-methyl-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)c(OCc2ccccc2)c1
InChIInChI=1S/C29H42O2/c1-5-6-7-11-18-29(3,4)24-15-17-26(27-20-25(30)16-14-22(27)2)28(19-24)31-21-23-12-9-8-10-13-23/h8-10,12-13,15,17,19,22,25,27,30H,5-7,11,14,16,18,20-21H2,1-4H3/t22-,25-,27+/m1/s1
InChIKeyMFODEJFEEDULLM-JBBQQGGESA-N
MW422.65 g/mol
LogP7.78
Rot. Bonds10

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

(1R,3S,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol (PubChem CID 54069720) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is (1R,3S,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,3S,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol
PubChem CID54069720
Molecular FormulaC29H42O2
Molecular Weight422.65 g/mol
Exact Mass422.32
IUPAC Name(1R,3S,4R)-4-methyl-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)c(OCc2ccccc2)c1
InChIInChI=1S/C29H42O2/c1-5-6-7-11-18-29(3,4)24-15-17-26(27-20-25(30)16-14-22(27)2)28(19-24)31-21-23-12-9-8-10-13-23/h8-10,12-13,15,17,19,22,25,27,30H,5-7,11,14,16,18,20-21H2,1-4H3/t22-,25-,27+/m1/s1
InChIKeyMFODEJFEEDULLM-JBBQQGGESA-N
XLogP7.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3S,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(1R,3S,4S)-4-(hydroxyiminomethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol
CID 88605938
(1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol
CID 13105210
trans-(3R,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
CID 70528766
2-[(1R,2S,5R)-5-hydroxy-2-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788220
(1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine
CID 54001672
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
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
(1R,3R,4S)-3-[2-methoxy-4-(2-methyloctan-2-yl)phenyl]-4-prop-2-enylcyclohexan-1-ol
CID 57384417
1-(2-methylnonan-2-yl)-3-phenylmethoxybenzene
CID 141065806
cis-(1R,3S)-3-(4-tert-butyl-2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 54057558

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol?
The IUPAC name of (1R,3S,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol (CID 54069720) is (1R,3S,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol.
What is the SMILES notation for (1R,3S,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol?
The canonical SMILES for (1R,3S,4R)-4-methyl-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)c(OCc2ccccc2)c1.
What is the InChIKey of (1R,3S,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol?
The InChIKey is MFODEJFEEDULLM-JBBQQGGESA-N. The full InChI is InChI=1S/C29H42O2/c1-5-6-7-11-18-29(3,4)24-15-17-26(27-20-25(30)16-14-22(27)2)28(19-24)31-21-23-12-9-8-10-13-23/h8-10,12-13,15,17,19,22,25,27,30H,5-7,11,14,16,18,20-21H2,1-4H3/t22-,25-,27+/m1/s1.
What are the key properties of (1R,3S,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol?
(1R,3S,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol has a molecular weight of 422.65 g/mol, XLogP of 7.78, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-4-methyl-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-ol is sourced from PubChem (CID 54069720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).