(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol

C10H18O2 — CID 100616623

IUPAC(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol
SMILESCC(C)[C@H]1C=C[C@@](C)(O)[C@H](O)C1
InChIInChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h4-5,7-9,11-12H,6H2,1-3H3/t8-,9+,10+/m0/s1
InChIKeyYRHFOCFOBZVGPU-IVZWLZJFSA-N
MW170.25 g/mol
LogP1.33
Rot. Bonds1

About (1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol

(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol (PubChem CID 100616623) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol
PubChem CID100616623
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol
SMILESCC(C)[C@H]1C=C[C@@](C)(O)[C@H](O)C1
InChIInChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h4-5,7-9,11-12H,6H2,1-3H3/t8-,9+,10+/m0/s1
InChIKeyYRHFOCFOBZVGPU-IVZWLZJFSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol?
The IUPAC name of (1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol (CID 100616623) is (1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol?
The canonical SMILES for (1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol is CC(C)[C@H]1C=C[C@@](C)(O)[C@H](O)C1.
What is the InChIKey of (1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol?
The InChIKey is YRHFOCFOBZVGPU-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h4-5,7-9,11-12H,6H2,1-3H3/t8-,9+,10+/m0/s1.
What are the key properties of (1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol?
(1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol has a molecular weight of 170.25 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol is sourced from PubChem (CID 100616623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).