(1S,7S)-5-propan-2-ylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one

C13H14O2 — CID 102226299

IUPAC(1S,7S)-5-propan-2-ylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one
SMILESCC(C)=C1C=CC2C1[C@@H]1O[C@H]2C=CC1=O
InChIInChI=1S/C13H14O2/c1-7(2)8-3-4-9-11-6-5-10(14)13(15-11)12(8)9/h3-6,9,11-13H,1-2H3/t9?,11-,12?,13+/m0/s1
InChIKeyFSGAVFDKFGBUMF-AFLLORQCSA-N
MW202.25 g/mol
LogP2.03
Rot. Bonds

About (1S,7S)-5-propan-2-ylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one

(1S,7S)-5-propan-2-ylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one (PubChem CID 102226299) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (1S,7S)-5-propan-2-ylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one.

Molecular Properties

Compound Name(1S,7S)-5-propan-2-ylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one
PubChem CID102226299
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(1S,7S)-5-propan-2-ylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one
SMILESCC(C)=C1C=CC2C1[C@@H]1O[C@H]2C=CC1=O
InChIInChI=1S/C13H14O2/c1-7(2)8-3-4-9-11-6-5-10(14)13(15-11)12(8)9/h3-6,9,11-13H,1-2H3/t9?,11-,12?,13+/m0/s1
InChIKeyFSGAVFDKFGBUMF-AFLLORQCSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-3a,4-dihydro-1H-cyclopenta[c]furan-5(3H)-one
CID 13332065
3-(1,3-Dithiolan-2-ylidene)-11-oxatricyclo[5.3.1.02,6]undeca-4,9-dien-8-one
CID 101865968
(7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 102250742
11-Oxatricyclo[5.3.1.01,5]undeca-4,8-dien-10-one
CID 130036435
(1S,5S,6S)-6-methyl-6-prop-1-en-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 130930473
(1S,7R)-11-oxatricyclo[5.3.1.01,5]undeca-4,8-dien-10-one
CID 130985797
(2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
CID 134864916
(E)-1-[(1R,4S)-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]but-2-en-1-one
CID 102118424
(1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 11217441
8-Methyl-1,2,3,7-tetrahydro-4H-3a,7-epoxyazulen-4-one
CID 12789271
6-Methyl-6-(prop-1-en-2-yl)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 13031663
6-(Prop-1-en-2-yl)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 13031667

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-5-propan-2-ylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one?
The IUPAC name of (1S,7S)-5-propan-2-ylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one (CID 102226299) is (1S,7S)-5-propan-2-ylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one.
What is the SMILES notation for (1S,7S)-5-propan-2-ylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one?
The canonical SMILES for (1S,7S)-5-propan-2-ylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one is CC(C)=C1C=CC2C1[C@@H]1O[C@H]2C=CC1=O.
What is the InChIKey of (1S,7S)-5-propan-2-ylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one?
The InChIKey is FSGAVFDKFGBUMF-AFLLORQCSA-N. The full InChI is InChI=1S/C13H14O2/c1-7(2)8-3-4-9-11-6-5-10(14)13(15-11)12(8)9/h3-6,9,11-13H,1-2H3/t9?,11-,12?,13+/m0/s1.
What are the key properties of (1S,7S)-5-propan-2-ylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one?
(1S,7S)-5-propan-2-ylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one has a molecular weight of 202.25 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-5-propan-2-ylidene-11-oxatricyclo[5.3.1.02,6]undeca-3,9-dien-8-one is sourced from PubChem (CID 102226299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).