(1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one

C15H22O2 — CID 162879791

IUPAC(1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
SMILESCC(C)=C1C/C=C(\C)CC[C@@H]2O[C@]2(C)CC1=O
InChIInChI=1S/C15H22O2/c1-10(2)12-7-5-11(3)6-8-14-15(4,17-14)9-13(12)16/h5,14H,6-9H2,1-4H3/b11-5+/t14-,15+/m0/s1
InChIKeyBRHJBHVGLHMQCU-JGQXMYMFSA-N
MW234.34 g/mol
LogP3.57
Rot. Bonds

About (1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one

(1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one (PubChem CID 162879791) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one.

Molecular Properties

Compound Name(1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
PubChem CID162879791
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
SMILESCC(C)=C1C/C=C(\C)CC[C@@H]2O[C@]2(C)CC1=O
InChIInChI=1S/C15H22O2/c1-10(2)12-7-5-11(3)6-8-14-15(4,17-14)9-13(12)16/h5,14H,6-9H2,1-4H3/b11-5+/t14-,15+/m0/s1
InChIKeyBRHJBHVGLHMQCU-JGQXMYMFSA-N
XLogP3.57
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Germacrone 4,5-epoxide
CID 13922652
(1S,10S,E)-6,10-dimethyl-3-(propan-2-ylidene)-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 11637239
6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one
CID 155522167
(1R,6E,10S)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 163003032
Leptodienone B
CID 25110933
Leptodienone A
CID 25110932
4,5-Epoxygermacrone
CID 13922654
(4S,5S)-(+)-Germacrone 4,5-epoxide
CID 13922653
(+)-Germacrone-4,5-epoxide
CID 73037839
1,10-Epoxygermacrone
CID 15139241
(1R,6Z,10R)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 90471495
(1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one
CID 54580367

Frequently Asked Questions

What is the IUPAC name of (1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one?
The IUPAC name of (1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one (CID 162879791) is (1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one.
What is the SMILES notation for (1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one?
The canonical SMILES for (1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one is CC(C)=C1C/C=C(\C)CC[C@@H]2O[C@]2(C)CC1=O.
What is the InChIKey of (1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one?
The InChIKey is BRHJBHVGLHMQCU-JGQXMYMFSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)12-7-5-11(3)6-8-14-15(4,17-14)9-13(12)16/h5,14H,6-9H2,1-4H3/b11-5+/t14-,15+/m0/s1.
What are the key properties of (1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one?
(1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6E,10S)-1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one is sourced from PubChem (CID 162879791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).