[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate

C12H18O6 — CID 12026264

IUPAC[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC[C@H](OC(C)=O)[C@H](OC(C)=O)C1
InChIInChI=1S/C12H18O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h10-12H,4-6H2,1-3H3/t10-,11-,12+/m0/s1
InChIKeySZEKSHIKGKBHIR-SDDRHHMPSA-N
MW258.27 g/mol
LogP0.97
Rot. Bonds3

About [(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate

[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate (PubChem CID 12026264) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is [(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate
PubChem CID12026264
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC[C@H](OC(C)=O)[C@H](OC(C)=O)C1
InChIInChI=1S/C12H18O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h10-12H,4-6H2,1-3H3/t10-,11-,12+/m0/s1
InChIKeySZEKSHIKGKBHIR-SDDRHHMPSA-N
XLogP0.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
(2-methoxycyclobutyl) acetate
CID 68941344
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[3-(2-oxopropyl)cyclopentyl] acetate
CID 71394247
[2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate
CID 23066426
[(2R,4aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 123494192
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 70197099
[(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate
CID 127260731
[(2R,6R)-6-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 6427576
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
(6-acetyloxycyclodecyl) acetate
CID 539578
[(1R,2R)-2-chlorocyclobutyl] acetate
CID 54233991

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate?
The IUPAC name of [(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate (CID 12026264) is [(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate.
What is the SMILES notation for [(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate?
The canonical SMILES for [(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate is CC(=O)O[C@H]1CC[C@H](OC(C)=O)[C@H](OC(C)=O)C1.
What is the InChIKey of [(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate?
The InChIKey is SZEKSHIKGKBHIR-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H18O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h10-12H,4-6H2,1-3H3/t10-,11-,12+/m0/s1.
What are the key properties of [(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate?
[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate has a molecular weight of 258.27 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate is sourced from PubChem (CID 12026264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).