dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate

C10H14O5 — CID 11264353

IUPACdimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1C=C[C@@H](O)C1
InChIInChI=1S/C10H14O5/c1-14-9(12)8(10(13)15-2)6-3-4-7(11)5-6/h3-4,6-8,11H,5H2,1-2H3/t6-,7+/m0/s1
InChIKeyPWSYHNSLZSFQKV-NKWVEPMBSA-N
MW214.22 g/mol
LogP-0.11
Rot. Bonds3

About dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate

dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate (PubChem CID 11264353) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate
PubChem CID11264353
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namedimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1C=C[C@@H](O)C1
InChIInChI=1S/C10H14O5/c1-14-9(12)8(10(13)15-2)6-3-4-7(11)5-6/h3-4,6-8,11H,5H2,1-2H3/t6-,7+/m0/s1
InChIKeyPWSYHNSLZSFQKV-NKWVEPMBSA-N
XLogP-0.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.11
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 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate (CID 11264353) is dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H]1C=C[C@@H](O)C1.
What is the InChIKey of dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate?
The InChIKey is PWSYHNSLZSFQKV-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H14O5/c1-14-9(12)8(10(13)15-2)6-3-4-7(11)5-6/h3-4,6-8,11H,5H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate?
dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate has a molecular weight of 214.22 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate is sourced from PubChem (CID 11264353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).