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

C13H20O3 — CID 139590454

IUPAC(5R)-5-[(1R,5S)-5-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-5-methyloxolan-2-one
SMILESCC1=CC[C@@](C)([C@@]2(C)CCC(=O)O2)C[C@@H]1O
InChIInChI=1S/C13H20O3/c1-9-4-6-12(2,8-10(9)14)13(3)7-5-11(15)16-13/h4,10,14H,5-8H2,1-3H3/t10-,12+,13+/m0/s1
InChIKeyZZSQTJIXLRIEOU-CYZMBNFOSA-N
MW224.30 g/mol
LogP2.19
Rot. Bonds1

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

(5R)-5-[(1R,5S)-5-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-5-methyloxolan-2-one (PubChem CID 139590454) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (5R)-5-[(1R,5S)-5-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(1R,5S)-5-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-5-methyloxolan-2-one
PubChem CID139590454
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(5R)-5-[(1R,5S)-5-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-5-methyloxolan-2-one
SMILESCC1=CC[C@@](C)([C@@]2(C)CCC(=O)O2)C[C@@H]1O
InChIInChI=1S/C13H20O3/c1-9-4-6-12(2,8-10(9)14)13(3)7-5-11(15)16-13/h4,10,14H,5-8H2,1-3H3/t10-,12+,13+/m0/s1
InChIKeyZZSQTJIXLRIEOU-CYZMBNFOSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.19
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,5S)-5-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-5-methyloxolan-2-one?
The IUPAC name of (5R)-5-[(1R,5S)-5-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-5-methyloxolan-2-one (CID 139590454) is (5R)-5-[(1R,5S)-5-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (5R)-5-[(1R,5S)-5-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-5-methyloxolan-2-one?
The canonical SMILES for (5R)-5-[(1R,5S)-5-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-5-methyloxolan-2-one is CC1=CC[C@@](C)([C@@]2(C)CCC(=O)O2)C[C@@H]1O.
What is the InChIKey of (5R)-5-[(1R,5S)-5-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-5-methyloxolan-2-one?
The InChIKey is ZZSQTJIXLRIEOU-CYZMBNFOSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-4-6-12(2,8-10(9)14)13(3)7-5-11(15)16-13/h4,10,14H,5-8H2,1-3H3/t10-,12+,13+/m0/s1.
What are the key properties of (5R)-5-[(1R,5S)-5-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-5-methyloxolan-2-one?
(5R)-5-[(1R,5S)-5-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-5-methyloxolan-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R,5S)-5-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 139590454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).