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

C26H26O6 — CID 132539451

IUPACdibenzyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCC1=C[C@@H]2CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)[C@@H](C)[C@@H]2C(=O)O1
InChIInChI=1S/C26H26O6/c1-17-13-21-14-26(18(2)22(21)23(27)32-17,24(28)30-15-19-9-5-3-6-10-19)25(29)31-16-20-11-7-4-8-12-20/h3-13,18,21-22H,14-16H2,1-2H3/t18-,21+,22-/m0/s1
InChIKeyNUPICUGAHPGZGX-BWAGFHJFSA-N
MW434.49 g/mol
LogP4.19
Rot. Bonds6

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

dibenzyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (PubChem CID 132539451) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is dibenzyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
PubChem CID132539451
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Namedibenzyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCC1=C[C@@H]2CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)[C@@H](C)[C@@H]2C(=O)O1
InChIInChI=1S/C26H26O6/c1-17-13-21-14-26(18(2)22(21)23(27)32-17,24(28)30-15-19-9-5-3-6-10-19)25(29)31-16-20-11-7-4-8-12-20/h3-13,18,21-22H,14-16H2,1-2H3/t18-,21+,22-/m0/s1
InChIKeyNUPICUGAHPGZGX-BWAGFHJFSA-N
XLogP4.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.19
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

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CID 11025308
2-(3-Oxo-cyclohexyl)-malonic acid dibenzyl ester
CID 6636170
Cyclohexanepropanoicacid, 1-(ethoxycarbonyl)-2-oxo-, phenylmethyl ester
CID 240484
Ethyl 2-oxo-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 317451
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)-3-oxocyclopentyl]propanedioate
CID 10970568
Ethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate
CID 19077654
dibenzyl 2-[(1R)-3-oxocyclononyl]propanedioate
CID 69934994
Dibenzyl 2-(3-oxocyclopentyl)propanedioate
CID 85350468
5-O-benzyl 1-O-methyl (3S)-3-phenylpentanedioate
CID 134942484
benzyl 2-[(3aR)-3-oxo-3a-phenyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
CID 166444102

Frequently Asked Questions

What is the IUPAC name of dibenzyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The IUPAC name of dibenzyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (CID 132539451) is dibenzyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.
What is the SMILES notation for dibenzyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The canonical SMILES for dibenzyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is CC1=C[C@@H]2CC(C(=O)OCc3ccccc3)(C(=O)OCc3ccccc3)[C@@H](C)[C@@H]2C(=O)O1.
What is the InChIKey of dibenzyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The InChIKey is NUPICUGAHPGZGX-BWAGFHJFSA-N. The full InChI is InChI=1S/C26H26O6/c1-17-13-21-14-26(18(2)22(21)23(27)32-17,24(28)30-15-19-9-5-3-6-10-19)25(29)31-16-20-11-7-4-8-12-20/h3-13,18,21-22H,14-16H2,1-2H3/t18-,21+,22-/m0/s1.
What are the key properties of dibenzyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
dibenzyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate has a molecular weight of 434.49 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is sourced from PubChem (CID 132539451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).