(6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one

C10H14O2 — CID 118701394

IUPAC(6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)=C1CC[C@]2(C)OC2C1=O
InChIInChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9?,10-/m0/s1
InChIKeyAKASWINDKIEEBO-AXDSSHIGSA-N
MW166.22 g/mol
LogP1.84
Rot. Bonds

About (6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one

(6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 118701394) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID118701394
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)=C1CC[C@]2(C)OC2C1=O
InChIInChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9?,10-/m0/s1
InChIKeyAKASWINDKIEEBO-AXDSSHIGSA-N
XLogP1.84
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-Oxabicyclo4.1.0heptan-2-one, 6-methyl-3-(1-methylethylidene)-
CID 61942
Rotundifolone
CID 442497
(1S)-6-methyl-3-(propan-2-ylidene)-7-oxabicyclo[4.1.0]heptan-2-one
CID 13424081
(3Z)-6-methyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-7-oxabicyclo[4.1.0]heptan-2-one
CID 23272814
(1R,6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 124301340
1,3,4-Trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 130027624
(3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 59088437
(3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 59088446
3-(1-Methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 72512816
(1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 25208327
(1S,6S)-1-[(E)-but-2-enyl]-7-oxabicyclo[4.1.0]heptan-2-one
CID 102282183
(1S,6R)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 124301338

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one (CID 118701394) is (6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one is CC(C)=C1CC[C@]2(C)OC2C1=O.
What is the InChIKey of (6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is AKASWINDKIEEBO-AXDSSHIGSA-N. The full InChI is InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of (6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one?
(6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 118701394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).