(5R)-5-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-5-methyloxolan-2-one

C12H18O3 — CID 139586138

IUPAC(5R)-5-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-5-methyloxolan-2-one
SMILESCC1=CC[C@@H]([C@@]2(C)CCC(=O)O2)C[C@H]1O
InChIInChI=1S/C12H18O3/c1-8-3-4-9(7-10(8)13)12(2)6-5-11(14)15-12/h3,9-10,13H,4-7H2,1-2H3/t9-,10-,12-/m1/s1
InChIKeyUNIPZVVERHJIFN-CKYFFXLPSA-N
MW210.27 g/mol
LogP1.80
Rot. Bonds1

About (5R)-5-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-5-methyloxolan-2-one

(5R)-5-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-5-methyloxolan-2-one (PubChem CID 139586138) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (5R)-5-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-5-methyloxolan-2-one
PubChem CID139586138
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(5R)-5-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-5-methyloxolan-2-one
SMILESCC1=CC[C@@H]([C@@]2(C)CCC(=O)O2)C[C@H]1O
InChIInChI=1S/C12H18O3/c1-8-3-4-9(7-10(8)13)12(2)6-5-11(14)15-12/h3,9-10,13H,4-7H2,1-2H3/t9-,10-,12-/m1/s1
InChIKeyUNIPZVVERHJIFN-CKYFFXLPSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5R)-5-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-5-methyloxolan-2-one?
The IUPAC name of (5R)-5-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-5-methyloxolan-2-one (CID 139586138) is (5R)-5-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (5R)-5-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-5-methyloxolan-2-one?
The canonical SMILES for (5R)-5-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-5-methyloxolan-2-one is CC1=CC[C@@H]([C@@]2(C)CCC(=O)O2)C[C@H]1O.
What is the InChIKey of (5R)-5-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-5-methyloxolan-2-one?
The InChIKey is UNIPZVVERHJIFN-CKYFFXLPSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-3-4-9(7-10(8)13)12(2)6-5-11(14)15-12/h3,9-10,13H,4-7H2,1-2H3/t9-,10-,12-/m1/s1.
What are the key properties of (5R)-5-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-5-methyloxolan-2-one?
(5R)-5-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-5-methyloxolan-2-one has a molecular weight of 210.27 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 139586138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).