[(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate

C20H32O5 — CID 10882693

IUPAC[(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate
SMILESCCCCCC[C@H](OC(C)=O)[C@H](CCC1=CCCCC1=O)OC(C)=O
InChIInChI=1S/C20H32O5/c1-4-5-6-7-12-19(24-15(2)21)20(25-16(3)22)14-13-17-10-8-9-11-18(17)23/h10,19-20H,4-9,11-14H2,1-3H3/t19-,20-/m0/s1
InChIKeyLDHFTAKWMGMLNX-PMACEKPBSA-N
MW352.47 g/mol
LogP4.28
Rot. Bonds11

About [(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate

[(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate (PubChem CID 10882693) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is [(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate
PubChem CID10882693
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name[(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate
SMILESCCCCCC[C@H](OC(C)=O)[C@H](CCC1=CCCCC1=O)OC(C)=O
InChIInChI=1S/C20H32O5/c1-4-5-6-7-12-19(24-15(2)21)20(25-16(3)22)14-13-17-10-8-9-11-18(17)23/h10,19-20H,4-9,11-14H2,1-3H3/t19-,20-/m0/s1
InChIKeyLDHFTAKWMGMLNX-PMACEKPBSA-N
XLogP4.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate?
The IUPAC name of [(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate (CID 10882693) is [(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate.
What is the SMILES notation for [(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate?
The canonical SMILES for [(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate is CCCCCC[C@H](OC(C)=O)[C@H](CCC1=CCCCC1=O)OC(C)=O.
What is the InChIKey of [(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate?
The InChIKey is LDHFTAKWMGMLNX-PMACEKPBSA-N. The full InChI is InChI=1S/C20H32O5/c1-4-5-6-7-12-19(24-15(2)21)20(25-16(3)22)14-13-17-10-8-9-11-18(17)23/h10,19-20H,4-9,11-14H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of [(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate?
[(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate has a molecular weight of 352.47 g/mol, XLogP of 4.28, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate is sourced from PubChem (CID 10882693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).