cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate

C13H20O4 — CID 134900634

IUPACcis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1C[C@@H]([C@H]2COC(C)(C)O2)[C@@H](C(=O)OC)C1
InChIInChI=1S/C13H20O4/c1-8-5-9(10(6-8)12(14)15-4)11-7-16-13(2,3)17-11/h9-11H,1,5-7H2,2-4H3/t9-,10+,11-/m1/s1
InChIKeyFIUCILXVUSEGEQ-OUAUKWLOSA-N
MW240.30 g/mol
LogP1.89
Rot. Bonds2

About cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate

cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate (PubChem CID 134900634) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate
PubChem CID134900634
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namecis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate
SMILESC=C1C[C@@H]([C@H]2COC(C)(C)O2)[C@@H](C(=O)OC)C1
InChIInChI=1S/C13H20O4/c1-8-5-9(10(6-8)12(14)15-4)11-7-16-13(2,3)17-11/h9-11H,1,5-7H2,2-4H3/t9-,10+,11-/m1/s1
InChIKeyFIUCILXVUSEGEQ-OUAUKWLOSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylenecyclopentanecarboxylate
CID 538045
Cyclopentanecarboxylic acid, 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylene-, methyl ester, trans-S,S,S-
CID 59039565
methyl 2-[(8R,9R)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10681510
ethyl (1R,2S,4S)-2-ethenyl-4-(2-methoxyethoxymethoxy)cyclopentane-1-carboxylate
CID 135024125
Methyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-methylenecyclopentanecarboxylate
CID 539518
Methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylidenecyclopentane-1-carboxylate
CID 568077
Cyclopentanecarboxylic acid, 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-isopropylidene-, methyl ester
CID 571958
methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11747115
methyl (1R,2R,5R)-1-(1,3-dioxolan-2-ylmethyl)-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 56595627
Methyl 2-(9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 85231002
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate
CID 13511428
trans-methyl (1S,2S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclopentane-1-carboxylate
CID 22212853

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate (CID 134900634) is cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate is C=C1C[C@@H]([C@H]2COC(C)(C)O2)[C@@H](C(=O)OC)C1.
What is the InChIKey of cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate?
The InChIKey is FIUCILXVUSEGEQ-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H20O4/c1-8-5-9(10(6-8)12(14)15-4)11-7-16-13(2,3)17-11/h9-11H,1,5-7H2,2-4H3/t9-,10+,11-/m1/s1.
What are the key properties of cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate?
cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 134900634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).