(1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one

C17H14O3 — CID 11601398

IUPAC(1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
SMILESC[C@]12Cc3ccccc3[C@](c3ccccc3)(OC1=O)O2
InChIInChI=1S/C17H14O3/c1-16-11-12-7-5-6-10-14(12)17(20-16,19-15(16)18)13-8-3-2-4-9-13/h2-10H,11H2,1H3/t16-,17+/m0/s1
InChIKeyNBFMFZYUJMEUKN-DLBZAZTESA-N
MW266.30 g/mol
LogP2.78
Rot. Bonds1

About (1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one

(1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one (PubChem CID 11601398) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one.

Molecular Properties

Compound Name(1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
PubChem CID11601398
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name(1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
SMILESC[C@]12Cc3ccccc3[C@](c3ccccc3)(OC1=O)O2
InChIInChI=1S/C17H14O3/c1-16-11-12-7-5-6-10-14(12)17(20-16,19-15(16)18)13-8-3-2-4-9-13/h2-10H,11H2,1H3/t16-,17+/m0/s1
InChIKeyNBFMFZYUJMEUKN-DLBZAZTESA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one
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(1R,2S)-2-methyl-1,2-diphenyl-3H-inden-1-amine
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CID 57198131
3-methyl-3-phenyl-1,4-dihydroisochromen-1-ol
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(6R)-6-methyl-6-phenyloxan-2-one
CID 100971522
3,3-dimethyl-11b-phenyl-1,4,6,7-tetrahydrobenzo[a]quinolizin-2-one
CID 162400407
(1S,9R)-1-phenyl-10,11,12-trioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
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CID 11745429

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one?
The IUPAC name of (1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one (CID 11601398) is (1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one.
What is the SMILES notation for (1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one?
The canonical SMILES for (1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one is C[C@]12Cc3ccccc3[C@](c3ccccc3)(OC1=O)O2.
What is the InChIKey of (1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one?
The InChIKey is NBFMFZYUJMEUKN-DLBZAZTESA-N. The full InChI is InChI=1S/C17H14O3/c1-16-11-12-7-5-6-10-14(12)17(20-16,19-15(16)18)13-8-3-2-4-9-13/h2-10H,11H2,1H3/t16-,17+/m0/s1.
What are the key properties of (1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one?
(1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one has a molecular weight of 266.30 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-9-methyl-1-phenyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one is sourced from PubChem (CID 11601398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).