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Dimethyl (3S)-3-[(2S)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate

C19H30O5 — CID 135006371

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACdimethyl (3S)-3-[(2S)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@]1(C)CCC(C(C)(C)C)O1
InChIInChI=1S/C19H30O5/c1-12-10-19(15(20)22-6,16(21)23-7)11-13(12)18(5)9-8-14(24-18)17(2,3)4/h13-14H,1,8-11H2,2-7H3/t13-,14?,18-/m0/s1
InChIKeyLHQSYGFXTVHGLE-LWINWCPBSA-N
MW338.44 g/mol
LogP3.27
Rot. Bonds3

About Dimethyl (3S)-3-[(2S)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate

Dimethyl (3S)-3-[(2S)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate (PubChem CID 135006371) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is dimethyl (3S)-3-[(2S)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound NameDimethyl (3S)-3-[(2S)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
PubChem CID135006371
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Namedimethyl (3S)-3-[(2S)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@]1(C)CCC(C(C)(C)C)O1
InChIInChI=1S/C19H30O5/c1-12-10-19(15(20)22-6,16(21)23-7)11-13(12)18(5)9-8-14(24-18)17(2,3)4/h13-14H,1,8-11H2,2-7H3/t13-,14?,18-/m0/s1
InChIKeyLHQSYGFXTVHGLE-LWINWCPBSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.27
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)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of Dimethyl (3S)-3-[(2S)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate (CID 135006371) is dimethyl (3S)-3-[(2S)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for Dimethyl (3S)-3-[(2S)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for Dimethyl (3S)-3-[(2S)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)C[C@@H]1[C@]1(C)CCC(C(C)(C)C)O1.
What is the InChIKey of Dimethyl (3S)-3-[(2S)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is LHQSYGFXTVHGLE-LWINWCPBSA-N. The full InChI is InChI=1S/C19H30O5/c1-12-10-19(15(20)22-6,16(21)23-7)11-13(12)18(5)9-8-14(24-18)17(2,3)4/h13-14H,1,8-11H2,2-7H3/t13-,14?,18-/m0/s1.
What are the key properties of Dimethyl (3S)-3-[(2S)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate?
Dimethyl (3S)-3-[(2S)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 338.44 g/mol, XLogP of 3.27, 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)-5-tert-butyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135006371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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