(6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one

C13H12O2 — CID 101408860

IUPAC(6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one
SMILESO=C1Oc2ccccc2[C@H]2C=CCC[C@H]12
InChIInChI=1S/C13H12O2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1,3-6,8-9,11H,2,7H2/t9-,11+/m1/s1
InChIKeyXQKVBDFTTFNLNU-KOLCDFICSA-N
MW200.24 g/mol
LogP2.66
Rot. Bonds

About (6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one

(6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one (PubChem CID 101408860) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is (6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name(6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one
PubChem CID101408860
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name(6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one
SMILESO=C1Oc2ccccc2[C@H]2C=CCC[C@H]12
InChIInChI=1S/C13H12O2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1,3-6,8-9,11H,2,7H2/t9-,11+/m1/s1
InChIKeyXQKVBDFTTFNLNU-KOLCDFICSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;toluene
CID 159007944
3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;oxepane-2,7-dione
CID 174857706
(10aR)-8,9-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-6-one
CID 134847630
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 6541116
(1S,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 7730187
3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 162043953
3,4-diamino-3,4-dihydrochromen-2-one
CID 86031829
ethane;3-ethyl-3H-1-benzofuran-2-one
CID 91217558
(4aR,10bR)-2,4a,5,10b-tetrahydro-1H-phenanthridin-6-one
CID 138964484
2-(2-fluorophenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 18625313
(6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate
CID 139190586
(6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione
CID 11896490

Frequently Asked Questions

What is the IUPAC name of (6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of (6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one (CID 101408860) is (6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for (6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for (6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one is O=C1Oc2ccccc2[C@H]2C=CCC[C@H]12.
What is the InChIKey of (6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is XQKVBDFTTFNLNU-KOLCDFICSA-N. The full InChI is InChI=1S/C13H12O2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1,3-6,8-9,11H,2,7H2/t9-,11+/m1/s1.
What are the key properties of (6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one?
(6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 200.24 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aS)-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 101408860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).