(3aS,6aS)-3a-benzhydryl-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan

C21H24O — CID 59207714

IUPAC(3aS,6aS)-3a-benzhydryl-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan
SMILESC[C@]12CCC[C@@]1(C(c1ccccc1)c1ccccc1)CCO2
InChIInChI=1S/C21H24O/c1-20-13-8-14-21(20,15-16-22-20)19(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19H,8,13-16H2,1H3/t20-,21-/m0/s1
InChIKeyQBRMAMWIQBWJCL-SFTDATJTSA-N
MW292.42 g/mol
LogP5.17
Rot. Bonds3

About (3aS,6aS)-3a-benzhydryl-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan

(3aS,6aS)-3a-benzhydryl-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan (PubChem CID 59207714) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is (3aS,6aS)-3a-benzhydryl-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan.

Molecular Properties

Compound Name(3aS,6aS)-3a-benzhydryl-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan
PubChem CID59207714
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name(3aS,6aS)-3a-benzhydryl-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan
SMILESC[C@]12CCC[C@@]1(C(c1ccccc1)c1ccccc1)CCO2
InChIInChI=1S/C21H24O/c1-20-13-8-14-21(20,15-16-22-20)19(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19H,8,13-16H2,1H3/t20-,21-/m0/s1
InChIKeyQBRMAMWIQBWJCL-SFTDATJTSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-benzhydryl-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan?
The IUPAC name of (3aS,6aS)-3a-benzhydryl-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan (CID 59207714) is (3aS,6aS)-3a-benzhydryl-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan.
What is the SMILES notation for (3aS,6aS)-3a-benzhydryl-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan?
The canonical SMILES for (3aS,6aS)-3a-benzhydryl-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan is C[C@]12CCC[C@@]1(C(c1ccccc1)c1ccccc1)CCO2.
What is the InChIKey of (3aS,6aS)-3a-benzhydryl-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan?
The InChIKey is QBRMAMWIQBWJCL-SFTDATJTSA-N. The full InChI is InChI=1S/C21H24O/c1-20-13-8-14-21(20,15-16-22-20)19(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19H,8,13-16H2,1H3/t20-,21-/m0/s1.
What are the key properties of (3aS,6aS)-3a-benzhydryl-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan?
(3aS,6aS)-3a-benzhydryl-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan has a molecular weight of 292.42 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-benzhydryl-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan is sourced from PubChem (CID 59207714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).