(1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one

C15H22O2 — CID 163072229

IUPAC(1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
SMILESC/C1=C/CC[C@]2(C)O[C@@H]2CC(C)(C)/C=C/C1=O
InChIInChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6-/t13-,15+/m1/s1
InChIKeyUXYYOHOTPOQJPD-UZTMKGQRSA-N
MW234.34 g/mol
LogP3.43
Rot. Bonds

About (1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one

(1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one (PubChem CID 163072229) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one.

Molecular Properties

Compound Name(1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
PubChem CID163072229
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
SMILESC/C1=C/CC[C@]2(C)O[C@@H]2CC(C)(C)/C=C/C1=O
InChIInChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6-/t13-,15+/m1/s1
InChIKeyUXYYOHOTPOQJPD-UZTMKGQRSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Alpha-Humulene Epoxide
CID 14038843
Zerumbone oxide
CID 5463724
(4E,7E)-1,5,9,9-Tetramethyl-12-oxabicyclo(9.1.0)dodeca-4,7-diene
CID 22559443
Mitissiols B
CID 15939725
(1R,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 156017088
Zerumbone epoxide
CID 11368318
Zerumboneoxide
CID 52940771
Npc1838
CID 5352470
1,5,9,9-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 524131
12-Oxabicyclo[9.1.0]dodeca-4,7-diene, 1,5,9,9-tetramethyl-
CID 527137
(4Z,7Z)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 90470391
Farnesylacetone epoxide
CID 139585068

Frequently Asked Questions

What is the IUPAC name of (1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one?
The IUPAC name of (1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one (CID 163072229) is (1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one.
What is the SMILES notation for (1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one?
The canonical SMILES for (1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one is C/C1=C/CC[C@]2(C)O[C@@H]2CC(C)(C)/C=C/C1=O.
What is the InChIKey of (1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one?
The InChIKey is UXYYOHOTPOQJPD-UZTMKGQRSA-N. The full InChI is InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6-/t13-,15+/m1/s1.
What are the key properties of (1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one?
(1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one has a molecular weight of 234.34 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one is sourced from PubChem (CID 163072229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).