(4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one

C21H18O3 — CID 102135030

IUPAC(4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one
SMILESO=C1Oc2ccccc2[C@@H]2C3=C(COC3)[C@H](c3ccccc3)C[C@H]12
InChIInChI=1S/C21H18O3/c22-21-16-10-15(13-6-2-1-3-7-13)17-11-23-12-18(17)20(16)14-8-4-5-9-19(14)24-21/h1-9,15-16,20H,10-12H2/t15-,16-,20-/m0/s1
InChIKeyGDJKSPPUNQISBJ-FTRWYGJKSA-N
MW318.37 g/mol
LogP3.82
Rot. Bonds1

About (4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one

(4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one (PubChem CID 102135030) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is (4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one.

Molecular Properties

Compound Name(4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one
PubChem CID102135030
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name(4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one
SMILESO=C1Oc2ccccc2[C@@H]2C3=C(COC3)[C@H](c3ccccc3)C[C@H]12
InChIInChI=1S/C21H18O3/c22-21-16-10-15(13-6-2-1-3-7-13)17-11-23-12-18(17)20(16)14-8-4-5-9-19(14)24-21/h1-9,15-16,20H,10-12H2/t15-,16-,20-/m0/s1
InChIKeyGDJKSPPUNQISBJ-FTRWYGJKSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one?
The IUPAC name of (4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one (CID 102135030) is (4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one.
What is the SMILES notation for (4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one?
The canonical SMILES for (4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one is O=C1Oc2ccccc2[C@@H]2C3=C(COC3)[C@H](c3ccccc3)C[C@H]12.
What is the InChIKey of (4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one?
The InChIKey is GDJKSPPUNQISBJ-FTRWYGJKSA-N. The full InChI is InChI=1S/C21H18O3/c22-21-16-10-15(13-6-2-1-3-7-13)17-11-23-12-18(17)20(16)14-8-4-5-9-19(14)24-21/h1-9,15-16,20H,10-12H2/t15-,16-,20-/m0/s1.
What are the key properties of (4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one?
(4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one has a molecular weight of 318.37 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aS,11bS)-4-phenyl-1,3,4,5,5a,11b-hexahydro-[2]benzofuro[5,4-c]chromen-6-one is sourced from PubChem (CID 102135030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).