(3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one

C13H20O2 — CID 24795826

IUPAC(3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one
SMILESC[C@H]1CC[C@H](C2=CCCCCC2)OC1=O
InChIInChI=1S/C13H20O2/c1-10-8-9-12(15-13(10)14)11-6-4-2-3-5-7-11/h6,10,12H,2-5,7-9H2,1H3/t10-,12+/m0/s1
InChIKeyBJHPKIXRIUTBHA-CMPLNLGQSA-N
MW208.30 g/mol
LogP3.22
Rot. Bonds1

About (3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one

(3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one (PubChem CID 24795826) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one.

Molecular Properties

Compound Name(3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one
PubChem CID24795826
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one
SMILESC[C@H]1CC[C@H](C2=CCCCCC2)OC1=O
InChIInChI=1S/C13H20O2/c1-10-8-9-12(15-13(10)14)11-6-4-2-3-5-7-11/h6,10,12H,2-5,7-9H2,1H3/t10-,12+/m0/s1
InChIKeyBJHPKIXRIUTBHA-CMPLNLGQSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
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 (3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one?
The IUPAC name of (3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one (CID 24795826) is (3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one.
What is the SMILES notation for (3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one?
The canonical SMILES for (3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one is C[C@H]1CC[C@H](C2=CCCCCC2)OC1=O.
What is the InChIKey of (3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one?
The InChIKey is BJHPKIXRIUTBHA-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H20O2/c1-10-8-9-12(15-13(10)14)11-6-4-2-3-5-7-11/h6,10,12H,2-5,7-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of (3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one?
(3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one is sourced from PubChem (CID 24795826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).