dimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate

C20H24O5 — CID 102300271

IUPACdimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate
SMILESC=CCO[C@@H](c1ccccc1)[C@H]1CC(C(=O)OC)(C(=O)OC)CC1=C
InChIInChI=1S/C20H24O5/c1-5-11-25-17(15-9-7-6-8-10-15)16-13-20(12-14(16)2,18(21)23-3)19(22)24-4/h5-10,16-17H,1-2,11-13H2,3-4H3/t16-,17-/m0/s1
InChIKeyYKTRZGXXMAXIAZ-IRXDYDNUSA-N
MW344.41 g/mol
LogP3.23
Rot. Bonds7

About dimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate

dimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate (PubChem CID 102300271) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is dimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate
PubChem CID102300271
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namedimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate
SMILESC=CCO[C@@H](c1ccccc1)[C@H]1CC(C(=O)OC)(C(=O)OC)CC1=C
InChIInChI=1S/C20H24O5/c1-5-11-25-17(15-9-7-6-8-10-15)16-13-20(12-14(16)2,18(21)23-3)19(22)24-4/h5-10,16-17H,1-2,11-13H2,3-4H3/t16-,17-/m0/s1
InChIKeyYKTRZGXXMAXIAZ-IRXDYDNUSA-N
XLogP3.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.23
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

3,3,5,5-Tetramethyl-6-phenyldihydro-2H-pyran-2,4(3H)-dione
CID 534358
(2R,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44323488
2-Furoic acid, tetrahydro-5-oxo-2-phenyl-, methyl ester
CID 123302
Methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate
CID 45360157
Ethyl 2-ethyl-3-methyl-4-oxo-6-phenyl-3,4-dihydro-2h-pyran-5-carboxylate
CID 185056
tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentanoate
CID 11065778
Dimethyl 3,5-diphenyltetrahydro-2,4-furandicarboxylate
CID 11836756
9,9-Dimethyl-6-phenyl-7-oxaspiro[4.5]decane-8,10-dione
CID 2940482
Acetic acid (2R,3R,4R,5R,6R)-3-acetoxy-5,6-diethoxy-8-oxo-2-phenyl-oxocan-4-yl ester
CID 10454124
(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
(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

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate (CID 102300271) is dimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate is C=CCO[C@@H](c1ccccc1)[C@H]1CC(C(=O)OC)(C(=O)OC)CC1=C.
What is the InChIKey of dimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is YKTRZGXXMAXIAZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H24O5/c1-5-11-25-17(15-9-7-6-8-10-15)16-13-20(12-14(16)2,18(21)23-3)19(22)24-4/h5-10,16-17H,1-2,11-13H2,3-4H3/t16-,17-/m0/s1.
What are the key properties of dimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate?
dimethyl (4S)-3-methylidene-4-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.23, 7 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-[(R)-phenyl(prop-2-enoxy)methyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102300271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).