3a-benzhydryl-6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-benzhydryl-2,3,4,5-tetrahydrocyclopenta[b]furan

C41H44O3 — CID 158535212

IUPAC3a-benzhydryl-6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-benzhydryl-2,3,4,5-tetrahydrocyclopenta[b]furan
SMILESC1=C2OCCC2(C(c2ccccc2)c2ccccc2)CC1.COC12CCCC1(C(c1ccccc1)c1ccccc1)CCO2
InChIInChI=1S/C21H24O2.C20H20O/c1-22-21-14-8-13-20(21,15-16-23-21)19(17-9-4-2-5-10-17)18-11-6-3-7-12-18;1-3-8-16(9-4-1)19(17-10-5-2-6-11-17)20-13-7-12-18(20)21-15-14-20/h2-7,9-12,19H,8,13-16H2,1H3;1-6,8-12,19H,7,13-15H2
InChIKeyHNVZULQRHTWNEU-UHFFFAOYSA-N
MW584.80 g/mol
LogP9.65
Rot. Bonds7

About 3a-benzhydryl-6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-benzhydryl-2,3,4,5-tetrahydrocyclopenta[b]furan

3a-benzhydryl-6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-benzhydryl-2,3,4,5-tetrahydrocyclopenta[b]furan (PubChem CID 158535212) has the molecular formula C41H44O3 and a molecular weight of 584.80 g/mol. Its IUPAC name is 3a-benzhydryl-6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-benzhydryl-2,3,4,5-tetrahydrocyclopenta[b]furan.

Molecular Properties

Compound Name3a-benzhydryl-6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-benzhydryl-2,3,4,5-tetrahydrocyclopenta[b]furan
PubChem CID158535212
Molecular FormulaC41H44O3
Molecular Weight584.80 g/mol
Exact Mass584.33
IUPAC Name3a-benzhydryl-6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-benzhydryl-2,3,4,5-tetrahydrocyclopenta[b]furan
SMILESC1=C2OCCC2(C(c2ccccc2)c2ccccc2)CC1.COC12CCCC1(C(c1ccccc1)c1ccccc1)CCO2
InChIInChI=1S/C21H24O2.C20H20O/c1-22-21-14-8-13-20(21,15-16-23-21)19(17-9-4-2-5-10-17)18-11-6-3-7-12-18;1-3-8-16(9-4-1)19(17-10-5-2-6-11-17)20-13-7-12-18(20)21-15-14-20/h2-7,9-12,19H,8,13-16H2,1H3;1-6,8-12,19H,7,13-15H2
InChIKeyHNVZULQRHTWNEU-UHFFFAOYSA-N
XLogP9.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3a-benzhydryl-6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-benzhydryl-2,3,4,5-tetrahydrocyclopenta[b]furan?
The IUPAC name of 3a-benzhydryl-6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-benzhydryl-2,3,4,5-tetrahydrocyclopenta[b]furan (CID 158535212) is 3a-benzhydryl-6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-benzhydryl-2,3,4,5-tetrahydrocyclopenta[b]furan.
What is the SMILES notation for 3a-benzhydryl-6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-benzhydryl-2,3,4,5-tetrahydrocyclopenta[b]furan?
The canonical SMILES for 3a-benzhydryl-6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-benzhydryl-2,3,4,5-tetrahydrocyclopenta[b]furan is C1=C2OCCC2(C(c2ccccc2)c2ccccc2)CC1.COC12CCCC1(C(c1ccccc1)c1ccccc1)CCO2.
What is the InChIKey of 3a-benzhydryl-6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-benzhydryl-2,3,4,5-tetrahydrocyclopenta[b]furan?
The InChIKey is HNVZULQRHTWNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2.C20H20O/c1-22-21-14-8-13-20(21,15-16-23-21)19(17-9-4-2-5-10-17)18-11-6-3-7-12-18;1-3-8-16(9-4-1)19(17-10-5-2-6-11-17)20-13-7-12-18(20)21-15-14-20/h2-7,9-12,19H,8,13-16H2,1H3;1-6,8-12,19H,7,13-15H2.
What are the key properties of 3a-benzhydryl-6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-benzhydryl-2,3,4,5-tetrahydrocyclopenta[b]furan?
3a-benzhydryl-6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-benzhydryl-2,3,4,5-tetrahydrocyclopenta[b]furan has a molecular weight of 584.80 g/mol, XLogP of 9.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-benzhydryl-6a-methoxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan;3a-benzhydryl-2,3,4,5-tetrahydrocyclopenta[b]furan is sourced from PubChem (CID 158535212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).