dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate

C17H20O5 — CID 11392540

IUPACdimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C[C@H]1[C@H](O)c1ccccc1
InChIInChI=1S/C17H20O5/c1-11-9-17(15(19)21-2,16(20)22-3)10-13(11)14(18)12-7-5-4-6-8-12/h4-8,13-14,18H,1,9-10H2,2-3H3/t13-,14-/m1/s1
InChIKeyWGASFVRWFSOFMJ-ZIAGYGMSSA-N
MW304.34 g/mol
LogP2.02
Rot. Bonds4

About dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate

dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 11392540) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID11392540
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namedimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C[C@H]1[C@H](O)c1ccccc1
InChIInChI=1S/C17H20O5/c1-11-9-17(15(19)21-2,16(20)22-3)10-13(11)14(18)12-7-5-4-6-8-12/h4-8,13-14,18H,1,9-10H2,2-3H3/t13-,14-/m1/s1
InChIKeyWGASFVRWFSOFMJ-ZIAGYGMSSA-N
XLogP2.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate (CID 11392540) is dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)C[C@H]1[C@H](O)c1ccccc1.
What is the InChIKey of dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is WGASFVRWFSOFMJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H20O5/c1-11-9-17(15(19)21-2,16(20)22-3)10-13(11)14(18)12-7-5-4-6-8-12/h4-8,13-14,18H,1,9-10H2,2-3H3/t13-,14-/m1/s1.
What are the key properties of dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate?
dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 304.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-3-[(S)-hydroxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11392540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).