(1R,5S,6R)-1-methyl-6-propyl-3-oxabicyclo[3.1.0]hexan-2-one

C9H14O2 — CID 11030041

IUPAC(1R,5S,6R)-1-methyl-6-propyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCC[C@@H]1[C@@H]2COC(=O)[C@]12C
InChIInChI=1S/C9H14O2/c1-3-4-6-7-5-11-8(10)9(6,7)2/h6-7H,3-5H2,1-2H3/t6-,7+,9-/m1/s1
InChIKeyPBKBCIQQZBMKSF-BKPPORCPSA-N
MW154.21 g/mol
LogP1.60
Rot. Bonds2

About (1R,5S,6R)-1-methyl-6-propyl-3-oxabicyclo[3.1.0]hexan-2-one

(1R,5S,6R)-1-methyl-6-propyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 11030041) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1R,5S,6R)-1-methyl-6-propyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5S,6R)-1-methyl-6-propyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID11030041
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1R,5S,6R)-1-methyl-6-propyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCC[C@@H]1[C@@H]2COC(=O)[C@]12C
InChIInChI=1S/C9H14O2/c1-3-4-6-7-5-11-8(10)9(6,7)2/h6-7H,3-5H2,1-2H3/t6-,7+,9-/m1/s1
InChIKeyPBKBCIQQZBMKSF-BKPPORCPSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Salinilactone A
CID 139591553
Salinilactone D
CID 156582707
Salinilactone E
CID 156582708
Salinilactone F
CID 156582709
Salinilactone G
CID 156582710
Salinilactone H
CID 156582711
Salinilactone B
CID 139591554
Salinilactone C
CID 139591555
Cyclopropanecarboxylic acid, 3-isobutyl-2,2-dimethyl-, ethyl ester
CID 550428
(1R,5S,6R)-6-propan-2-yl-3-oxabicyclo[3.1.0]hexan-2-one
CID 11815451
4-(1-Fluorobutyl)-5,5-dimethyloxan-2-one
CID 123954787
6,6-Dimethyl-4-propan-2-yl-3-oxabicyclo[3.1.0]hexan-2-one
CID 12783971

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-1-methyl-6-propyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5S,6R)-1-methyl-6-propyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 11030041) is (1R,5S,6R)-1-methyl-6-propyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5S,6R)-1-methyl-6-propyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5S,6R)-1-methyl-6-propyl-3-oxabicyclo[3.1.0]hexan-2-one is CCC[C@@H]1[C@@H]2COC(=O)[C@]12C.
What is the InChIKey of (1R,5S,6R)-1-methyl-6-propyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is PBKBCIQQZBMKSF-BKPPORCPSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-6-7-5-11-8(10)9(6,7)2/h6-7H,3-5H2,1-2H3/t6-,7+,9-/m1/s1.
What are the key properties of (1R,5S,6R)-1-methyl-6-propyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,5S,6R)-1-methyl-6-propyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-1-methyl-6-propyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11030041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).