dimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate

C18H20O6 — CID 134900665

IUPACdimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C(c2ccccc2)C1OC(C)=O
InChIInChI=1S/C18H20O6/c1-11-10-18(16(20)22-3,17(21)23-4)14(15(11)24-12(2)19)13-8-6-5-7-9-13/h5-9,14-15H,1,10H2,2-4H3
InChIKeyKEPTXLMPVZDIAT-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.99
Rot. Bonds4

About dimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate

dimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate (PubChem CID 134900665) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is dimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate
PubChem CID134900665
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Namedimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C(c2ccccc2)C1OC(C)=O
InChIInChI=1S/C18H20O6/c1-11-10-18(16(20)22-3,17(21)23-4)14(15(11)24-12(2)19)13-8-6-5-7-9-13/h5-9,14-15H,1,10H2,2-4H3
InChIKeyKEPTXLMPVZDIAT-UHFFFAOYSA-N
XLogP1.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.99
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,3aR,4S,5R,6E,11R,12E,13aS)-3a,4,11-triacetyloxy-2,5,8,8-tetramethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] 2-phenylacetate
CID 163191150
diethyl 2-[(1R,2R)-2-[hydroxy(phenyl)methyl]-3-oxocyclopentyl]-2-methylpropanedioate
CID 53824982
methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylate
CID 140397880
methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-trimethylstannyl-1-oxaspiro[4.4]non-3-ene-8-carboxylate
CID 154449491
tert-butyl 2-[(3R,4S,5R)-3-(2-fluorophenyl)-4-formyl-5-methyloxolan-3-yl]acetate
CID 160046641
benzyl (1R,3aS,6aR)-1-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10869487
diethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-3-phenylpropyl]-3-oxocyclopentyl]-2-methylpropanedioate
CID 10949173
methyl 2-[(1R,2S,3S)-2-pent-2-ynyl-3-phenylmethoxycyclopentyl]acetate
CID 10969055
(5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one
CID 24814477
(5S,8S,9S)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one
CID 24814612
(1S,5R)-Dibenzyl 5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71729998
Dimethy 5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730028

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate (CID 134900665) is dimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)C(c2ccccc2)C1OC(C)=O.
What is the InChIKey of dimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate?
The InChIKey is KEPTXLMPVZDIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-11-10-18(16(20)22-3,17(21)23-4)14(15(11)24-12(2)19)13-8-6-5-7-9-13/h5-9,14-15H,1,10H2,2-4H3.
What are the key properties of dimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate?
dimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate has a molecular weight of 332.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-acetyloxy-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 134900665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).