[(1R,2S,3R)-3-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentyl] acetate

C19H32O4 — CID 156581031

IUPAC[(1R,2S,3R)-3-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentyl] acetate
SMILESCC(=O)O[C@](C)(CCC=C(C)C)[C@@H]1CC[C@@](C)(OC(C)=O)[C@H]1C
InChIInChI=1S/C19H32O4/c1-13(2)9-8-11-19(7,23-16(5)21)17-10-12-18(6,14(17)3)22-15(4)20/h9,14,17H,8,10-12H2,1-7H3/t14-,17+,18+,19+/m0/s1
InChIKeyCHHMOTCFWRGMKB-JEDBISTDSA-N
MW324.46 g/mol
LogP4.42
Rot. Bonds6

About [(1R,2S,3R)-3-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentyl] acetate

[(1R,2S,3R)-3-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentyl] acetate (PubChem CID 156581031) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is [(1R,2S,3R)-3-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R)-3-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentyl] acetate
PubChem CID156581031
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name[(1R,2S,3R)-3-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentyl] acetate
SMILESCC(=O)O[C@](C)(CCC=C(C)C)[C@@H]1CC[C@@](C)(OC(C)=O)[C@H]1C
InChIInChI=1S/C19H32O4/c1-13(2)9-8-11-19(7,23-16(5)21)17-10-12-18(6,14(17)3)22-15(4)20/h9,14,17H,8,10-12H2,1-7H3/t14-,17+,18+,19+/m0/s1
InChIKeyCHHMOTCFWRGMKB-JEDBISTDSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R)-3-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentyl] acetate?
The IUPAC name of [(1R,2S,3R)-3-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentyl] acetate (CID 156581031) is [(1R,2S,3R)-3-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentyl] acetate.
What is the SMILES notation for [(1R,2S,3R)-3-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentyl] acetate?
The canonical SMILES for [(1R,2S,3R)-3-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentyl] acetate is CC(=O)O[C@](C)(CCC=C(C)C)[C@@H]1CC[C@@](C)(OC(C)=O)[C@H]1C.
What is the InChIKey of [(1R,2S,3R)-3-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentyl] acetate?
The InChIKey is CHHMOTCFWRGMKB-JEDBISTDSA-N. The full InChI is InChI=1S/C19H32O4/c1-13(2)9-8-11-19(7,23-16(5)21)17-10-12-18(6,14(17)3)22-15(4)20/h9,14,17H,8,10-12H2,1-7H3/t14-,17+,18+,19+/m0/s1.
What are the key properties of [(1R,2S,3R)-3-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentyl] acetate?
[(1R,2S,3R)-3-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentyl] acetate has a molecular weight of 324.46 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R)-3-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-1,2-dimethylcyclopentyl] acetate is sourced from PubChem (CID 156581031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).