dipropan-2-yl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate

C23H28O6 — CID 132539450

IUPACdipropan-2-yl (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)OC(C)C)(C(=O)OC(C)C)[C@@H](c3ccccc3)[C@@H]2C(=O)O1
InChIInChI=1S/C23H28O6/c1-13(2)27-21(25)23(22(26)28-14(3)4)12-17-11-15(5)29-20(24)18(17)19(23)16-9-7-6-8-10-16/h6-11,13-14,17-19H,12H2,1-5H3/t17-,18-,19+/m1/s1
InChIKeyDCHUXDPGJWESIB-QRVBRYPASA-N
MW400.47 g/mol
LogP3.76
Rot. Bonds5

About dipropan-2-yl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate

dipropan-2-yl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (PubChem CID 132539450) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is dipropan-2-yl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
PubChem CID132539450
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Namedipropan-2-yl (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)OC(C)C)(C(=O)OC(C)C)[C@@H](c3ccccc3)[C@@H]2C(=O)O1
InChIInChI=1S/C23H28O6/c1-13(2)27-21(25)23(22(26)28-14(3)4)12-17-11-15(5)29-20(24)18(17)19(23)16-9-7-6-8-10-16/h6-11,13-14,17-19H,12H2,1-5H3/t17-,18-,19+/m1/s1
InChIKeyDCHUXDPGJWESIB-QRVBRYPASA-N
XLogP3.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.76
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

Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Diethyl 2-(9H-fluoren-9-yl)malonate
CID 256087
Diethyl (2-phenylpropan-2-yl)propanedioate
CID 298884
Dipropan-2-yl 2-(acetyloxymethyl)-4-(4-fluorophenyl)cyclopentane-1,1-dicarboxylate
CID 101524356
dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate
CID 102086148
Diethyl 6-fluoro-7-methyl-1-phenylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 102259531
Ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate
CID 85249098
Diethyl 5-ethoxy-7-phenyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 134980224
Diethyl 2,3-dihydro-3-vinylindene-1,1-dicarboxylate
CID 24991930
Diethyl 2-allyl-2-(3,3-diphenylpropyl)malonate
CID 164888460
Triethyl 2-phenyl-1,3,3-butanetricarboxylate
CID 380814
dimethyl (2S)-4-(hydroxymethyl)-3-oxo-2-phenylcyclopentane-1,1-dicarboxylate
CID 9548477

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The IUPAC name of dipropan-2-yl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate (CID 132539450) is dipropan-2-yl (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 dipropan-2-yl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The canonical SMILES for dipropan-2-yl (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)OC(C)C)(C(=O)OC(C)C)[C@@H](c3ccccc3)[C@@H]2C(=O)O1.
What is the InChIKey of dipropan-2-yl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
The InChIKey is DCHUXDPGJWESIB-QRVBRYPASA-N. The full InChI is InChI=1S/C23H28O6/c1-13(2)27-21(25)23(22(26)28-14(3)4)12-17-11-15(5)29-20(24)18(17)19(23)16-9-7-6-8-10-16/h6-11,13-14,17-19H,12H2,1-5H3/t17-,18-,19+/m1/s1.
What are the key properties of dipropan-2-yl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate?
dipropan-2-yl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate has a molecular weight of 400.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (4aS,7R,7aR)-3-methyl-1-oxo-7-phenyl-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate is sourced from PubChem (CID 132539450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).