(3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one

C39H38O2 — CID 6475708

IUPAC(3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESO=C1[C@@](C/C=C/c2ccccc2)(Cc2ccccc2)[C@@H]2COC[C@H]2[C@]1(C/C=C/c1ccccc1)Cc1ccccc1
InChIInChI=1S/C39H38O2/c40-37-38(27-33-19-9-3-10-20-33,25-13-23-31-15-5-1-6-16-31)35-29-41-30-36(35)39(37,28-34-21-11-4-12-22-34)26-14-24-32-17-7-2-8-18-32/h1-24,35-36H,25-30H2/b23-13+,24-14+/t35-,36-,38+,39+/m1/s1
InChIKeyQMPXMGHJTSIOGM-JBLITATRSA-N
MW538.73 g/mol
LogP8.50
Rot. Bonds10

About (3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one

(3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 6475708) has the molecular formula C39H38O2 and a molecular weight of 538.73 g/mol. Its IUPAC name is (3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID6475708
Molecular FormulaC39H38O2
Molecular Weight538.73 g/mol
Exact Mass538.29
IUPAC Name(3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESO=C1[C@@](C/C=C/c2ccccc2)(Cc2ccccc2)[C@@H]2COC[C@H]2[C@]1(C/C=C/c1ccccc1)Cc1ccccc1
InChIInChI=1S/C39H38O2/c40-37-38(27-33-19-9-3-10-20-33,25-13-23-31-15-5-1-6-16-31)35-29-41-30-36(35)39(37,28-34-21-11-4-12-22-34)26-14-24-32-17-7-2-8-18-32/h1-24,35-36H,25-30H2/b23-13+,24-14+/t35-,36-,38+,39+/m1/s1
InChIKeyQMPXMGHJTSIOGM-JBLITATRSA-N
XLogP8.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one with MolForge

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Related Compounds

4,7-Methanoisobenzofuran-1,3,8-trione, 3a,4,7,7a-tetrahydro-4,5,6,7-tetraphenyl-
CID 265639
(3aR,6aR)-4,4,6,6-tetrabenzyl-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
CID 480087
(3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis(3-phenylpropyl)-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
CID 480096
(3aR,6aR)-4,4,6,6-tetrakis[(E)-cinnamyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
CID 6475707
(1S,5R,7S)-1-(2,2-diphenylethenyl)-7-phenyl-3-oxabicyclo[3.2.1]octan-8-one
CID 44605938
[(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone
CID 135067664
[(3aR,4S,5S,6aR)-3a,4-dimethyl-4-phenyl-3,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-yl]-phenylmethanone
CID 135069459
ethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate
CID 139190171
Ethyl 7-oxo-1,4,5,6-tetraphenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 265642
ethyl (3E)-3-ethylidene-7-oxo-1,4,5,6-tetraphenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100927529
ethyl (3E)-7-oxo-1,4,5,6-tetraphenyl-3-propylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100927530
3a-(2,2-Diphenylethyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392377

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of (3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one (CID 6475708) is (3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one is O=C1[C@@](C/C=C/c2ccccc2)(Cc2ccccc2)[C@@H]2COC[C@H]2[C@]1(C/C=C/c1ccccc1)Cc1ccccc1.
What is the InChIKey of (3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is QMPXMGHJTSIOGM-JBLITATRSA-N. The full InChI is InChI=1S/C39H38O2/c40-37-38(27-33-19-9-3-10-20-33,25-13-23-31-15-5-1-6-16-31)35-29-41-30-36(35)39(37,28-34-21-11-4-12-22-34)26-14-24-32-17-7-2-8-18-32/h1-24,35-36H,25-30H2/b23-13+,24-14+/t35-,36-,38+,39+/m1/s1.
What are the key properties of (3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one?
(3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 538.73 g/mol, XLogP of 8.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 6475708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).