(1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one

C15H18O2 — CID 101048368

IUPAC(1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one
SMILESO=C1OC2(CCC=CCC2)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H18O2/c16-14-12-10-5-6-11(9-10)13(12)15(17-14)7-3-1-2-4-8-15/h1-2,5-6,10-13H,3-4,7-9H2/t10-,11+,12-,13+/m1/s1
InChIKeySHFLOYDSHQGLSA-XQHKEYJVSA-N
MW230.31 g/mol
LogP2.85
Rot. Bonds

About (1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one

(1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one (PubChem CID 101048368) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one
PubChem CID101048368
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one
SMILESO=C1OC2(CCC=CCC2)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H18O2/c16-14-12-10-5-6-11(9-10)13(12)15(17-14)7-3-1-2-4-8-15/h1-2,5-6,10-13H,3-4,7-9H2/t10-,11+,12-,13+/m1/s1
InChIKeySHFLOYDSHQGLSA-XQHKEYJVSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,4'-cyclopentene]-3-one
CID 101048367
(1R)-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 129309288
(1R,2S,6R,7S)-5,5-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 13098266
(1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one
CID 50897592
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
(5R)-5-hex-3-ynyl-5-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 122382900
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 159354457
(2R,2'R,7'S)-spiro[oxetane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
CID 117070987
(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 14134914
8,10-diethylspiro[4-oxatricyclo[5.3.0.02,6]decane-5,1'-cyclopentane]-3-one
CID 58820849

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one?
The IUPAC name of (1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one (CID 101048368) is (1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one?
The canonical SMILES for (1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one is O=C1OC2(CCC=CCC2)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one?
The InChIKey is SHFLOYDSHQGLSA-XQHKEYJVSA-N. The full InChI is InChI=1S/C15H18O2/c16-14-12-10-5-6-11(9-10)13(12)15(17-14)7-3-1-2-4-8-15/h1-2,5-6,10-13H,3-4,7-9H2/t10-,11+,12-,13+/m1/s1.
What are the key properties of (1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one?
(1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one has a molecular weight of 230.31 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-spiro[4-oxatricyclo[5.2.1.02,6]dec-8-ene-5,5'-cycloheptene]-3-one is sourced from PubChem (CID 101048368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).