dibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate

C31H28O6 — CID 132539449

IUPACdibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCC1=C[C@@H]2CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)[C@@H](c3ccccc3)[C@@H]2C(=O)O1
InChIInChI=1S/C31H28O6/c1-21-17-25-18-31(29(33)35-19-22-11-5-2-6-12-22,30(34)36-20-23-13-7-3-8-14-23)27(26(25)28(32)37-21)24-15-9-4-10-16-24/h2-17,25-27H,18-20H2,1H3/t25-,26-,27+/m1/s1
InChIKeySWARBOFUPLBEAT-PFBJBMPXSA-N
MW496.56 g/mol
LogP5.34
Rot. Bonds7

About dibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate

dibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (PubChem CID 132539449) has the molecular formula C31H28O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is dibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
PubChem CID132539449
Molecular FormulaC31H28O6
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC Namedibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCC1=C[C@@H]2CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)[C@@H](c3ccccc3)[C@@H]2C(=O)O1
InChIInChI=1S/C31H28O6/c1-21-17-25-18-31(29(33)35-19-22-11-5-2-6-12-22,30(34)36-20-23-13-7-3-8-14-23)27(26(25)28(32)37-21)24-15-9-4-10-16-24/h2-17,25-27H,18-20H2,1H3/t25-,26-,27+/m1/s1
InChIKeySWARBOFUPLBEAT-PFBJBMPXSA-N
XLogP5.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate
CID 11025308
2-(3-Oxo-cyclohexyl)-malonic acid dibenzyl ester
CID 6636170
(4S)-5-oxo-4-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-phenylmethoxypentanoic acid
CID 118722461
1-O-benzyl 5-O-methyl (2S)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanedioate
CID 118722467
dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 134846305
dibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate
CID 134940894
Benzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate
CID 166449217
alpha-Phenylpentyl camphorate
CID 114525
Dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane
CID 145154816
Trimethyl 3-(4-fluorophenyl)-1-phenyl-5,7-dihydrocyclopenta[c]pyran-4a,6,6-tricarboxylate
CID 153531250
cis-dibenzyl (3S,4S)-3-(hydroxymethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 10894241
dibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate
CID 11373789

Frequently Asked Questions

What is the IUPAC name of dibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The IUPAC name of dibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (CID 132539449) is dibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.
What is the SMILES notation for dibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The canonical SMILES for dibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is CC1=C[C@@H]2CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)[C@@H](c3ccccc3)[C@@H]2C(=O)O1.
What is the InChIKey of dibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The InChIKey is SWARBOFUPLBEAT-PFBJBMPXSA-N. The full InChI is InChI=1S/C31H28O6/c1-21-17-25-18-31(29(33)35-19-22-11-5-2-6-12-22,30(34)36-20-23-13-7-3-8-14-23)27(26(25)28(32)37-21)24-15-9-4-10-16-24/h2-17,25-27H,18-20H2,1H3/t25-,26-,27+/m1/s1.
What are the key properties of dibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
dibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate has a molecular weight of 496.56 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is sourced from PubChem (CID 132539449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).