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

C10H14O2 — CID 130765296

IUPAC(1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=C(C)[C@H]1CC[C@]2(C)O[C@@H]2C1=O
InChIInChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h7,9H,1,4-5H2,2-3H3/t7-,9-,10+/m1/s1
InChIKeyPGNRDRLKFUESIU-QNSHHTMESA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds1

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

(1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 130765296) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID130765296
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=C(C)[C@H]1CC[C@]2(C)O[C@@H]2C1=O
InChIInChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h7,9H,1,4-5H2,2-3H3/t7-,9-,10+/m1/s1
InChIKeyPGNRDRLKFUESIU-QNSHHTMESA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.70
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'}

Analyze (1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,3R,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 98079466
6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.2.0]octan-8-one
CID 164910073
(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12628084
1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentan-1-ol
CID 3016494
trans-(1R,3R)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentan-1-ol
CID 6571539
3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 14414155
7a-methyl-5-prop-1-en-2-yl-3a,5,6,7-tetrahydro-3H-furo[3,2-b]pyran-2-one
CID 135043182
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
methyl 2-[(1S,3Z,5Z,7S,10R)-7-hydroxy-6,10-dimethyl-2-oxo-11-oxabicyclo[8.1.0]undeca-3,5-dien-3-yl]prop-2-enoate
CID 162858645
[(2S,3S,6S)-2-(acetyloxymethyl)-2,6-dimethyl-6-[(1R,3R,6R)-6-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]oxan-3-yl] 2-methylbut-2-enoate
CID 162950630
[(1aS,3S,4aR,5R,8R,8aR)-5-hydroxy-4a,5-dimethyl-2-oxo-3-prop-1-en-2-yl-1a,3,4,6,7,8-hexahydronaphtho[8,8a-b]oxiren-8-yl] (2E,4E,6E)-deca-2,4,6-trienoate
CID 170989736
(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 46180474

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one (CID 130765296) is (1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one is C=C(C)[C@H]1CC[C@]2(C)O[C@@H]2C1=O.
What is the InChIKey of (1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is PGNRDRLKFUESIU-QNSHHTMESA-N. The full InChI is InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h7,9H,1,4-5H2,2-3H3/t7-,9-,10+/m1/s1.
What are the key properties of (1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
(1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 130765296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).