cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate

C20H26O5 — CID 11142532

IUPACcis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate
SMILESC=C(c1ccccc1)[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@]1(C)O
InChIInChI=1S/C20H26O5/c1-5-24-17(21)20(18(22)25-6-2)12-16(19(4,23)13-20)14(3)15-10-8-7-9-11-15/h7-11,16,23H,3,5-6,12-13H2,1-2,4H3/t16-,19-/m0/s1
InChIKeyMHMUYSZDRUKGFH-LPHOPBHVSA-N
MW346.42 g/mol
LogP2.97
Rot. Bonds6

About cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate

cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate (PubChem CID 11142532) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate
PubChem CID11142532
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namecis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate
SMILESC=C(c1ccccc1)[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@]1(C)O
InChIInChI=1S/C20H26O5/c1-5-24-17(21)20(18(22)25-6-2)12-16(19(4,23)13-20)14(3)15-10-8-7-9-11-15/h7-11,16,23H,3,5-6,12-13H2,1-2,4H3/t16-,19-/m0/s1
InChIKeyMHMUYSZDRUKGFH-LPHOPBHVSA-N
XLogP2.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 10432730
(3aR,4R,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10267038
Dipropan-2-yl 2-(acetyloxymethyl)-4-(4-fluorophenyl)cyclopentane-1,1-dicarboxylate
CID 101524356
dimethyl (4Z)-3-(2-methoxypropan-2-yl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]cyclopentane-1,1-dicarboxylate
CID 139252617
3-Hydroxy-2-methyl-1-phenylcyclopentanecarboxylic acid
CID 3820034
2-Ethoxycarbonyl-2-phenylpentanedioic acid 1-ethyl ester
CID 12729173
dimethyl (2S)-4-(hydroxymethyl)-3-oxo-2-phenylcyclopentane-1,1-dicarboxylate
CID 9548477
ethyl (5R)-5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
CID 54009231
Ethyl 5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
CID 54009232
Ethyl 5-[2-(4-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
CID 54443881
(5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid
CID 67670040
ethyl (5S)-5-[2-(3-fluorophenyl)ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
CID 70074014

Frequently Asked Questions

What is the IUPAC name of cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate (CID 11142532) is cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate is C=C(c1ccccc1)[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@]1(C)O.
What is the InChIKey of cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is MHMUYSZDRUKGFH-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H26O5/c1-5-24-17(21)20(18(22)25-6-2)12-16(19(4,23)13-20)14(3)15-10-8-7-9-11-15/h7-11,16,23H,3,5-6,12-13H2,1-2,4H3/t16-,19-/m0/s1.
What are the key properties of cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate?
cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 346.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11142532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).