(1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol

C10H18O2 — CID 101145214

IUPAC(1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol
SMILESCC(C)C1=CC[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h4,7,9,11-12H,5-6H2,1-3H3/t9-,10+/m0/s1
InChIKeyJXEBWOKMCCSZAX-VHSXEESVSA-N
MW170.25 g/mol
LogP1.47
Rot. Bonds1

About (1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol

(1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol (PubChem CID 101145214) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol
PubChem CID101145214
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol
SMILESCC(C)C1=CC[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h4,7,9,11-12H,5-6H2,1-3H3/t9-,10+/m0/s1
InChIKeyJXEBWOKMCCSZAX-VHSXEESVSA-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

(1S,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-ol
CID 70165116
(1R)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-ol
CID 91751364
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(1S,6R)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
CID 129448864
(1R,6S)-1-methyl-6-propan-2-ylcyclohex-3-en-1-ol
CID 129013708
4,4-dimethyl-1-propan-2-ylcyclohexene;ethane
CID 169162938
6-ethenyl-6-methyl-3-propan-2-yl-5-prop-1-en-2-ylcyclohex-3-en-1-ol
CID 162861479
methyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate
CID 22213012
[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-methylpent-2-enoate
CID 163185401
(4aR,8aS)-2-methoxy-8a-methyl-6-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 10014904
[(1R,3R,4aS,8aR)-3-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 162845724
(1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid
CID 792887
(4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate
CID 162874864

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol?
The IUPAC name of (1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol (CID 101145214) is (1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol.
What is the SMILES notation for (1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol?
The canonical SMILES for (1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol is CC(C)C1=CC[C@@](C)(O)[C@@H](O)C1.
What is the InChIKey of (1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol?
The InChIKey is JXEBWOKMCCSZAX-VHSXEESVSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h4,7,9,11-12H,5-6H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of (1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol?
(1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-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 (1R,2S)-1-methyl-4-propan-2-ylcyclohex-4-ene-1,2-diol is sourced from PubChem (CID 101145214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).