[(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate

C13H18O6 — CID 135049270

IUPAC[(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H18O6/c1-8(14)17-7-11-5-4-6-12(18-9(2)15)13(11)19-10(3)16/h4,6,11-13H,5,7H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyGABUPCXVCIPRMB-JHJVBQTASA-N
MW270.28 g/mol
LogP0.99
Rot. Bonds4

About [(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate

[(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate (PubChem CID 135049270) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is [(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate
PubChem CID135049270
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name[(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H18O6/c1-8(14)17-7-11-5-4-6-12(18-9(2)15)13(11)19-10(3)16/h4,6,11-13H,5,7H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyGABUPCXVCIPRMB-JHJVBQTASA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Carvyl acetate
CID 7335
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
Carvyl acetate, (1S,5R)-
CID 81505
Carvyl acetate, (1S,5S)-
CID 81544
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-trans)-
CID 6951358
2-Cyclohexen-1-ol, 5-methylene-6-(1-methylethenyl)-, acetate, (1S-cis)-
CID 208438
[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 163189224
(-)-Carvyl acetate
CID 11964245
[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate
CID 162869391
[(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate
CID 162901013
[3-(Acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl acetate
CID 13637719
[(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate
CID 10957980

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate (CID 135049270) is [(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate is CC(=O)OC[C@H]1CC=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate?
The InChIKey is GABUPCXVCIPRMB-JHJVBQTASA-N. The full InChI is InChI=1S/C13H18O6/c1-8(14)17-7-11-5-4-6-12(18-9(2)15)13(11)19-10(3)16/h4,6,11-13H,5,7H2,1-3H3/t11-,12-,13-/m1/s1.
What are the key properties of [(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate?
[(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate has a molecular weight of 270.28 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R)-5,6-diacetyloxycyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 135049270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).