(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol

C10H18O2 — CID 86310295

IUPAC(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
SMILESC=C(C)[C@H]1CC[C@](C)(O)[C@H](O)C1
InChIInChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1
InChIKeyWKZWTZTZWGWEGE-AEJSXWLSSA-N
MW170.25 g/mol
LogP1.47
Rot. Bonds1

About (1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol

(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol (PubChem CID 86310295) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
PubChem CID86310295
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
SMILESC=C(C)[C@H]1CC[C@](C)(O)[C@H](O)C1
InChIInChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1
InChIKeyWKZWTZTZWGWEGE-AEJSXWLSSA-N
XLogP1.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,4aR,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol
CID 57391671
1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
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(1S,3aS,4R,7S,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 71719409
cis-(1R,4R)-2-[(2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]tellanyl-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
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(1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide
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(2R)-1-methylcyclobutane-1,2-diol
CID 130694777
1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid
CID 59881057
(1R,2R,4S)-1-methyl-2-(propan-2-ylamino)-4-prop-1-en-2-ylcyclohexan-1-ol
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(1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 163108210
1-methyl-4-prop-1-en-2-ylcyclohexan-1-amine
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(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol?
The IUPAC name of (1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol (CID 86310295) is (1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol is C=C(C)[C@H]1CC[C@](C)(O)[C@H](O)C1.
What is the InChIKey of (1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol?
The InChIKey is WKZWTZTZWGWEGE-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1.
What are the key properties of (1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol?
(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol has a molecular weight of 170.25 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol is sourced from PubChem (CID 86310295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).