(1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one

C12H14O2 — CID 98162410

IUPAC(1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one
SMILESO=C1O[C@H]2C=C[C@@]34CCCC[C@]3(C2)[C@H]14
InChIInChI=1S/C12H14O2/c13-10-9-11-4-1-2-5-12(9,11)7-8(14-10)3-6-11/h3,6,8-9H,1-2,4-5,7H2/t8-,9+,11+,12-/m0/s1
InChIKeyCXNXNXXGGPRISM-SPFNVWMYSA-N
MW190.24 g/mol
LogP2.05
Rot. Bonds

About (1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one

(1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one (PubChem CID 98162410) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one.

Molecular Properties

Compound Name(1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one
PubChem CID98162410
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one
SMILESO=C1O[C@H]2C=C[C@@]34CCCC[C@]3(C2)[C@H]14
InChIInChI=1S/C12H14O2/c13-10-9-11-4-1-2-5-12(9,11)7-8(14-10)3-6-11/h3,6,8-9H,1-2,4-5,7H2/t8-,9+,11+,12-/m0/s1
InChIKeyCXNXNXXGGPRISM-SPFNVWMYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one with MolForge

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Related Compounds

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(4'R,5'S)-4'-methyl-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
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CID 98059330
(1S,2S,6S,7R,8S)-6,8-dimethyl-7-phenyl-4-oxatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene-3,5-dione
CID 11131091
2-methyl-1,3-dioxaspiro[4.4]nonan-4-one
CID 131851932
3-methyl-1-oxaspiro[4.4]nonan-2-one
CID 11804975
(1R,2R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadec-14-ene-10,12-dione
CID 23238489
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Frequently Asked Questions

What is the IUPAC name of (1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one?
The IUPAC name of (1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one (CID 98162410) is (1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one.
What is the SMILES notation for (1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one?
The canonical SMILES for (1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one is O=C1O[C@H]2C=C[C@@]34CCCC[C@]3(C2)[C@H]14.
What is the InChIKey of (1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one?
The InChIKey is CXNXNXXGGPRISM-SPFNVWMYSA-N. The full InChI is InChI=1S/C12H14O2/c13-10-9-11-4-1-2-5-12(9,11)7-8(14-10)3-6-11/h3,6,8-9H,1-2,4-5,7H2/t8-,9+,11+,12-/m0/s1.
What are the key properties of (1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one?
(1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one has a molecular weight of 190.24 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9R,12S)-10-oxatetracyclo[7.3.1.01,6.06,12]tridec-7-en-11-one is sourced from PubChem (CID 98162410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).