cis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate

C20H32O5 — CID 11002662

IUPACcis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate
SMILESCC(C)CCC[C@H](C)[C@@H]1CCC(=O)[C@H]1C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C20H32O5/c1-12(2)7-6-8-13(3)14-9-10-15(21)16(14)18(22)25-17-19(23)24-11-20(17,4)5/h12-14,16-17H,6-11H2,1-5H3/t13-,14-,16-,17-/m0/s1
InChIKeyTWQDEXJWRKSJSC-OTRWWLKZSA-N
MW352.47 g/mol
LogP3.54
Rot. Bonds7

About cis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate

cis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate (PubChem CID 11002662) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is cis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate
PubChem CID11002662
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Namecis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate
SMILESCC(C)CCC[C@H](C)[C@@H]1CCC(=O)[C@H]1C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C20H32O5/c1-12(2)7-6-8-13(3)14-9-10-15(21)16(14)18(22)25-17-19(23)24-11-20(17,4)5/h12-14,16-17H,6-11H2,1-5H3/t13-,14-,16-,17-/m0/s1
InChIKeyTWQDEXJWRKSJSC-OTRWWLKZSA-N
XLogP3.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate (CID 11002662) is cis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate is CC(C)CCC[C@H](C)[C@@H]1CCC(=O)[C@H]1C(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of cis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate?
The InChIKey is TWQDEXJWRKSJSC-OTRWWLKZSA-N. The full InChI is InChI=1S/C20H32O5/c1-12(2)7-6-8-13(3)14-9-10-15(21)16(14)18(22)25-17-19(23)24-11-20(17,4)5/h12-14,16-17H,6-11H2,1-5H3/t13-,14-,16-,17-/m0/s1.
What are the key properties of cis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate?
cis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate has a molecular weight of 352.47 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S)-2-[(2S)-6-methylheptan-2-yl]-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 11002662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).