(6aR)-6a-hydroxy-4,4a,6,7,10a,10b-hexahydro-1H-benzo[c]chromen-8-one

C13H16O3 — CID 91586591

IUPAC(6aR)-6a-hydroxy-4,4a,6,7,10a,10b-hexahydro-1H-benzo[c]chromen-8-one
SMILESO=C1C=CC2C3CC=CCC3OC[C@@]2(O)C1
InChIInChI=1S/C13H16O3/c14-9-5-6-11-10-3-1-2-4-12(10)16-8-13(11,15)7-9/h1-2,5-6,10-12,15H,3-4,7-8H2/t10?,11?,12?,13-/m0/s1
InChIKeyRBRGAFAIVWGBLV-SKQCGHHBSA-N
MW220.27 g/mol
LogP1.23
Rot. Bonds

About (6aR)-6a-hydroxy-4,4a,6,7,10a,10b-hexahydro-1H-benzo[c]chromen-8-one

(6aR)-6a-hydroxy-4,4a,6,7,10a,10b-hexahydro-1H-benzo[c]chromen-8-one (PubChem CID 91586591) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (6aR)-6a-hydroxy-4,4a,6,7,10a,10b-hexahydro-1H-benzo[c]chromen-8-one.

Molecular Properties

Compound Name(6aR)-6a-hydroxy-4,4a,6,7,10a,10b-hexahydro-1H-benzo[c]chromen-8-one
PubChem CID91586591
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(6aR)-6a-hydroxy-4,4a,6,7,10a,10b-hexahydro-1H-benzo[c]chromen-8-one
SMILESO=C1C=CC2C3CC=CCC3OC[C@@]2(O)C1
InChIInChI=1S/C13H16O3/c14-9-5-6-11-10-3-1-2-4-12(10)16-8-13(11,15)7-9/h1-2,5-6,10-12,15H,3-4,7-8H2/t10?,11?,12?,13-/m0/s1
InChIKeyRBRGAFAIVWGBLV-SKQCGHHBSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR)-6a-hydroxy-4,4a,6,7,10a,10b-hexahydro-1H-benzo[c]chromen-8-one?
The IUPAC name of (6aR)-6a-hydroxy-4,4a,6,7,10a,10b-hexahydro-1H-benzo[c]chromen-8-one (CID 91586591) is (6aR)-6a-hydroxy-4,4a,6,7,10a,10b-hexahydro-1H-benzo[c]chromen-8-one.
What is the SMILES notation for (6aR)-6a-hydroxy-4,4a,6,7,10a,10b-hexahydro-1H-benzo[c]chromen-8-one?
The canonical SMILES for (6aR)-6a-hydroxy-4,4a,6,7,10a,10b-hexahydro-1H-benzo[c]chromen-8-one is O=C1C=CC2C3CC=CCC3OC[C@@]2(O)C1.
What is the InChIKey of (6aR)-6a-hydroxy-4,4a,6,7,10a,10b-hexahydro-1H-benzo[c]chromen-8-one?
The InChIKey is RBRGAFAIVWGBLV-SKQCGHHBSA-N. The full InChI is InChI=1S/C13H16O3/c14-9-5-6-11-10-3-1-2-4-12(10)16-8-13(11,15)7-9/h1-2,5-6,10-12,15H,3-4,7-8H2/t10?,11?,12?,13-/m0/s1.
What are the key properties of (6aR)-6a-hydroxy-4,4a,6,7,10a,10b-hexahydro-1H-benzo[c]chromen-8-one?
(6aR)-6a-hydroxy-4,4a,6,7,10a,10b-hexahydro-1H-benzo[c]chromen-8-one has a molecular weight of 220.27 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-6a-hydroxy-4,4a,6,7,10a,10b-hexahydro-1H-benzo[c]chromen-8-one is sourced from PubChem (CID 91586591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).