dimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate

C21H26O5 — CID 135006375

IUPACdimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@]1(C)CCC(c2ccccc2)O1
InChIInChI=1S/C21H26O5/c1-14-12-21(18(22)24-3,19(23)25-4)13-16(14)20(2)11-10-17(26-20)15-8-6-5-7-9-15/h5-9,16-17H,1,10-13H2,2-4H3/t16-,17?,20-/m0/s1
InChIKeyZZCLPXBFIZYGKI-CGOHPFHYSA-N
MW358.43 g/mol
LogP3.60
Rot. Bonds4

About dimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate

dimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate (PubChem CID 135006375) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is dimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate
PubChem CID135006375
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Namedimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@]1(C)CCC(c2ccccc2)O1
InChIInChI=1S/C21H26O5/c1-14-12-21(18(22)24-3,19(23)25-4)13-16(14)20(2)11-10-17(26-20)15-8-6-5-7-9-15/h5-9,16-17H,1,10-13H2,2-4H3/t16-,17?,20-/m0/s1
InChIKeyZZCLPXBFIZYGKI-CGOHPFHYSA-N
XLogP3.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,3aS,6aR)-2-benzyl-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 72191682
3,3,6,6-Tetramethyl-3a-p-tolyl-tetrahydro-furo[3,2-b]furan-2,5-dione
CID 2914114
(2R,3aS,3bS,7aS,7bR)-4'-Ethenyl-4',7-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-7b-phenyl-3a,3b,4,4',5,5',7a,7b-octahydro-3H-spiro[benzo[3,4]cyclobuta[1,2-b]furan-2,3'-furan]-2',3-dione
CID 70697727
Biyouyanagin A
CID 16744448
Dimethyl 3,5-diphenyltetrahydro-2,4-furandicarboxylate
CID 11836756
9,9-Dimethyl-6-phenyl-7-oxaspiro[4.5]decane-8,10-dione
CID 2940482
(2S,3S)-3-Benzoyloxy-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297304
(2R,3S)-3-Benzoyloxy-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297322
benzyl (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 137636880
(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-(phenylmethoxymethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 137651891
3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-D-glycero-D-ido-heptono-1,4-lactone
CID 139189248
3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-L-glycero-D-ido-heptono-1,4-lactone
CID 139189249

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate (CID 135006375) is dimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@]1(C)CCC(c2ccccc2)O1.
What is the InChIKey of dimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate?
The InChIKey is ZZCLPXBFIZYGKI-CGOHPFHYSA-N. The full InChI is InChI=1S/C21H26O5/c1-14-12-21(18(22)24-3,19(23)25-4)13-16(14)20(2)11-10-17(26-20)15-8-6-5-7-9-15/h5-9,16-17H,1,10-13H2,2-4H3/t16-,17?,20-/m0/s1.
What are the key properties of dimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate?
dimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate has a molecular weight of 358.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135006375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).