(1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one

C9H12O2 — CID 15198196

IUPAC(1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one
SMILESC=C1C(=O)O[C@H]2CCC[C@H]1C2
InChIInChI=1S/C9H12O2/c1-6-7-3-2-4-8(5-7)11-9(6)10/h7-8H,1-5H2/t7-,8-/m0/s1
InChIKeyIBKGNDUNKWUQHP-YUMQZZPRSA-N
MW152.19 g/mol
LogP1.66
Rot. Bonds

About (1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one

(1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one (PubChem CID 15198196) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one
PubChem CID15198196
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one
SMILESC=C1C(=O)O[C@H]2CCC[C@H]1C2
InChIInChI=1S/C9H12O2/c1-6-7-3-2-4-8(5-7)11-9(6)10/h7-8H,1-5H2/t7-,8-/m0/s1
InChIKeyIBKGNDUNKWUQHP-YUMQZZPRSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one
CID 90865162
(1S,5R)-6-methylidene-2-oxabicyclo[3.3.1]nonan-3-one
CID 131857123
(4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one
CID 24974137
3-methylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-2-one
CID 59806532
3-methylidene-3a,4,5,6,7,8,9,10,11,12,13,14,15,15a-tetradecahydrocyclotetradeca[b]furan-2-one
CID 14543194
(3aR,6aS,9aR,9bS)-3-methylidene-3a,4,5,6,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
CID 101146780
(1S,4S)-2,3-dimethylidenebicyclo[2.2.1]heptane
CID 50919081
tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone
CID 155116648
(1S,9E,15R)-18-methylidene-16-oxabicyclo[13.3.0]octadec-9-en-17-one
CID 177410981
(3aS,7Z,15aS)-3-methylidene-3a,4,5,6,9,10,11,12,13,14,15,15a-dodecahydrocyclotetradeca[b]furan-2-one
CID 15866740
bicyclo[3.3.1]nonane-2,3,4-trione
CID 91546154
3-methyl-7-oxabicyclo[4.2.1]nonan-8-one
CID 123527632

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one (CID 15198196) is (1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one is C=C1C(=O)O[C@H]2CCC[C@H]1C2.
What is the InChIKey of (1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one?
The InChIKey is IBKGNDUNKWUQHP-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-7-3-2-4-8(5-7)11-9(6)10/h7-8H,1-5H2/t7-,8-/m0/s1.
What are the key properties of (1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one?
(1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 15198196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).