dimethyl (3S)-3-[(2S,5R)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate

C16H24O5 — CID 102180157

IUPACdimethyl (3S)-3-[(2S,5R)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@]1(C)CC[C@@H](C)O1
InChIInChI=1S/C16H24O5/c1-10-8-16(13(17)19-4,14(18)20-5)9-12(10)15(3)7-6-11(2)21-15/h11-12H,1,6-9H2,2-5H3/t11-,12+,15+/m1/s1
InChIKeyKVUYAIKIPHVEOO-XUJVJEKNSA-N
MW296.36 g/mol
LogP2.24
Rot. Bonds3

About dimethyl (3S)-3-[(2S,5R)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate

dimethyl (3S)-3-[(2S,5R)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 102180157) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is dimethyl (3S)-3-[(2S,5R)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S)-3-[(2S,5R)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID102180157
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namedimethyl (3S)-3-[(2S,5R)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@]1(C)CC[C@@H](C)O1
InChIInChI=1S/C16H24O5/c1-10-8-16(13(17)19-4,14(18)20-5)9-12(10)15(3)7-6-11(2)21-15/h11-12H,1,6-9H2,2-5H3/t11-,12+,15+/m1/s1
InChIKeyKVUYAIKIPHVEOO-XUJVJEKNSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (3S)-3-[(2S,5R)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3S)-3-[(2S,5R)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate (CID 102180157) is dimethyl (3S)-3-[(2S,5R)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3S)-3-[(2S,5R)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3S)-3-[(2S,5R)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@]1(C)CC[C@@H](C)O1.
What is the InChIKey of dimethyl (3S)-3-[(2S,5R)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is KVUYAIKIPHVEOO-XUJVJEKNSA-N. The full InChI is InChI=1S/C16H24O5/c1-10-8-16(13(17)19-4,14(18)20-5)9-12(10)15(3)7-6-11(2)21-15/h11-12H,1,6-9H2,2-5H3/t11-,12+,15+/m1/s1.
What are the key properties of dimethyl (3S)-3-[(2S,5R)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate?
dimethyl (3S)-3-[(2S,5R)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S)-3-[(2S,5R)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102180157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).