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

C19H30O5 — CID 135006371

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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Related Compounds

(3aR,5R,5'S,6'S,6aR)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione
CID 162946399
(3aS,5R,5'S,6'S,6aS)-3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione
CID 162946398
Dimethyl 3-(2-methoxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11521873
Dimethyl 3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 15483044
Methyl (3R,4S)-3-t-butoxy-1-pentanoyl-4-vinylcyclopentane-1-carboxylate
CID 74765979
dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
CID 101409336
dimethyl (3S)-3-(2-methoxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 101732747
dimethyl (3S)-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 101733780
dimethyl (4S)-3-methylidene-4-[(2S)-2-methyloxolan-2-yl]cyclopentane-1,1-dicarboxylate
CID 102180156
dimethyl (3R)-3-(2-methoxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 132541518
trans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 132918702
dimethyl (3S)-3-[(2S)-2,5-dimethyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 135005698

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).