(1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol

C19H26O2 — CID 10850785

IUPAC(1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
SMILESCOc1cccc(C#C[C@]2(O)C[C@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C19H26O2/c1-14(2)18-9-8-15(3)13-19(18,20)11-10-16-6-5-7-17(12-16)21-4/h5-7,12,14-15,18,20H,8-9,13H2,1-4H3/t15-,18+,19+/m1/s1
InChIKeyUHXQPDQKMCZGDS-MNEFBYGVSA-N
MW286.42 g/mol
LogP3.87
Rot. Bonds2

About (1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol

(1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol (PubChem CID 10850785) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
PubChem CID10850785
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name(1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
SMILESCOc1cccc(C#C[C@]2(O)C[C@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C19H26O2/c1-14(2)18-9-8-15(3)13-19(18,20)11-10-16-6-5-7-17(12-16)21-4/h5-7,12,14-15,18,20H,8-9,13H2,1-4H3/t15-,18+,19+/m1/s1
InChIKeyUHXQPDQKMCZGDS-MNEFBYGVSA-N
XLogP3.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol with MolForge

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Related Compounds

1-(3-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 60795197
1-(2,5-dimethoxyphenyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 63409211
1-(2,6-dimethoxyphenyl)-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 116809881
1-(3-methoxyphenyl)-2,5-dimethylcyclohexan-1-ol
CID 64756237
2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide
CID 71073945
(1S,2S,5R)-1-[dichloro-(4-methoxyphenyl)sulfinylmethyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 102523112
methyl N-[[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]methyl]carbamate
CID 90890834
(1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 101183743
1-(3-methoxyphenyl)-3-methylcyclohexan-1-ol
CID 60794651
1-[(3-chlorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 60798187
(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
CID 70216938
(1S,2S,5R)-1-[hydroxy(diphenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 10925802

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol?
The IUPAC name of (1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol (CID 10850785) is (1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for (1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for (1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol is COc1cccc(C#C[C@]2(O)C[C@H](C)CC[C@H]2C(C)C)c1.
What is the InChIKey of (1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol?
The InChIKey is UHXQPDQKMCZGDS-MNEFBYGVSA-N. The full InChI is InChI=1S/C19H26O2/c1-14(2)18-9-8-15(3)13-19(18,20)11-10-16-6-5-7-17(12-16)21-4/h5-7,12,14-15,18,20H,8-9,13H2,1-4H3/t15-,18+,19+/m1/s1.
What are the key properties of (1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol?
(1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol has a molecular weight of 286.42 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 10850785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).