(1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one

C15H24O2 — CID 163030686

IUPAC(1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)O[C@@H]2C1=O
InChIInChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)12-8-9-15(4)14(17-15)13(12)16/h6,11-12,14H,5,7-9H2,1-4H3/t11-,12+,14-,15+/m1/s1
InChIKeyVCJCPIVKWWHJIG-OSRDXIQISA-N
MW236.35 g/mol
LogP3.51
Rot. Bonds4

About (1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one

(1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 163030686) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID163030686
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)O[C@@H]2C1=O
InChIInChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)12-8-9-15(4)14(17-15)13(12)16/h6,11-12,14H,5,7-9H2,1-4H3/t11-,12+,14-,15+/m1/s1
InChIKeyVCJCPIVKWWHJIG-OSRDXIQISA-N
XLogP3.51
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one (CID 163030686) is (1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one is CC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)O[C@@H]2C1=O.
What is the InChIKey of (1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is VCJCPIVKWWHJIG-OSRDXIQISA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)12-8-9-15(4)14(17-15)13(12)16/h6,11-12,14H,5,7-9H2,1-4H3/t11-,12+,14-,15+/m1/s1.
What are the key properties of (1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one?
(1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S)-6-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 163030686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).