(2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one

C31H30O4 — CID 101353895

IUPAC(2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one
SMILESCc1ccc(-c2occ([C@@]3(c4ccccc4)O[C@H](C(C)(C)C)OC3=O)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C31H30O4/c1-20-11-15-22(16-12-20)26-25(19-33-27(26)23-17-13-21(2)14-18-23)31(24-9-7-6-8-10-24)28(32)34-29(35-31)30(3,4)5/h6-19,29H,1-5H3/t29-,31-/m1/s1
InChIKeySJWGWVJQIGYOMS-BVRKHOPBSA-N
MW466.58 g/mol
LogP7.42
Rot. Bonds4

About (2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one

(2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one (PubChem CID 101353895) has the molecular formula C31H30O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is (2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one
PubChem CID101353895
Molecular FormulaC31H30O4
Molecular Weight466.58 g/mol
Exact Mass466.21
IUPAC Name(2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one
SMILESCc1ccc(-c2occ([C@@]3(c4ccccc4)O[C@H](C(C)(C)C)OC3=O)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C31H30O4/c1-20-11-15-22(16-12-20)26-25(19-33-27(26)23-17-13-21(2)14-18-23)31(24-9-7-6-8-10-24)28(32)34-29(35-31)30(3,4)5/h6-19,29H,1-5H3/t29-,31-/m1/s1
InChIKeySJWGWVJQIGYOMS-BVRKHOPBSA-N
XLogP7.42
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one (CID 101353895) is (2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one is Cc1ccc(-c2occ([C@@]3(c4ccccc4)O[C@H](C(C)(C)C)OC3=O)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one?
The InChIKey is SJWGWVJQIGYOMS-BVRKHOPBSA-N. The full InChI is InChI=1S/C31H30O4/c1-20-11-15-22(16-12-20)26-25(19-33-27(26)23-17-13-21(2)14-18-23)31(24-9-7-6-8-10-24)28(32)34-29(35-31)30(3,4)5/h6-19,29H,1-5H3/t29-,31-/m1/s1.
What are the key properties of (2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one?
(2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one has a molecular weight of 466.58 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one is sourced from PubChem (CID 101353895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).