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

C24H22O6 — CID 132539454

IUPACdimethyl (4aS,7R,7aR)-1-oxo-3,7-diphenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=C(c3ccccc3)OC(=O)[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C24H22O6/c1-28-22(26)24(23(27)29-2)14-17-13-18(15-9-5-3-6-10-15)30-21(25)19(17)20(24)16-11-7-4-8-12-16/h3-13,17,19-20H,14H2,1-2H3/t17-,19-,20+/m1/s1
InChIKeyGGMRCMZXDGETKU-RLLQIKCJSA-N
MW406.43 g/mol
LogP3.34
Rot. Bonds4

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

dimethyl (4aS,7R,7aR)-1-oxo-3,7-diphenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (PubChem CID 132539454) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is dimethyl (4aS,7R,7aR)-1-oxo-3,7-diphenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4aS,7R,7aR)-1-oxo-3,7-diphenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
PubChem CID132539454
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Namedimethyl (4aS,7R,7aR)-1-oxo-3,7-diphenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=C(c3ccccc3)OC(=O)[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C24H22O6/c1-28-22(26)24(23(27)29-2)14-17-13-18(15-9-5-3-6-10-15)30-21(25)19(17)20(24)16-11-7-4-8-12-16/h3-13,17,19-20H,14H2,1-2H3/t17-,19-,20+/m1/s1
InChIKeyGGMRCMZXDGETKU-RLLQIKCJSA-N
XLogP3.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.34
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

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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
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
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
Benzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate
CID 166449217
alpha-Phenylpentyl camphorate
CID 114525

Frequently Asked Questions

What is the IUPAC name of dimethyl (4aS,7R,7aR)-1-oxo-3,7-diphenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The IUPAC name of dimethyl (4aS,7R,7aR)-1-oxo-3,7-diphenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (CID 132539454) is dimethyl (4aS,7R,7aR)-1-oxo-3,7-diphenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (4aS,7R,7aR)-1-oxo-3,7-diphenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The canonical SMILES for dimethyl (4aS,7R,7aR)-1-oxo-3,7-diphenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2C=C(c3ccccc3)OC(=O)[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of dimethyl (4aS,7R,7aR)-1-oxo-3,7-diphenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The InChIKey is GGMRCMZXDGETKU-RLLQIKCJSA-N. The full InChI is InChI=1S/C24H22O6/c1-28-22(26)24(23(27)29-2)14-17-13-18(15-9-5-3-6-10-15)30-21(25)19(17)20(24)16-11-7-4-8-12-16/h3-13,17,19-20H,14H2,1-2H3/t17-,19-,20+/m1/s1.
What are the key properties of dimethyl (4aS,7R,7aR)-1-oxo-3,7-diphenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
dimethyl (4aS,7R,7aR)-1-oxo-3,7-diphenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate has a molecular weight of 406.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4aS,7R,7aR)-1-oxo-3,7-diphenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is sourced from PubChem (CID 132539454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).