[(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate

C14H18O6 — CID 134980065

IUPAC[(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate
SMILESC=CC1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1
InChIInChI=1S/C14H18O6/c1-5-11-6-12(18-8(2)15)14(20-10(4)17)13(7-11)19-9(3)16/h5-6,12-14H,1,7H2,2-4H3/t12-,13+,14+/m0/s1
InChIKeyRPQTVBMKCVXINR-BFHYXJOUSA-N
MW282.29 g/mol
LogP1.30
Rot. Bonds4

About [(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate

[(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate (PubChem CID 134980065) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate
PubChem CID134980065
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate
SMILESC=CC1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1
InChIInChI=1S/C14H18O6/c1-5-11-6-12(18-8(2)15)14(20-10(4)17)13(7-11)19-9(3)16/h5-6,12-14H,1,7H2,2-4H3/t12-,13+,14+/m0/s1
InChIKeyRPQTVBMKCVXINR-BFHYXJOUSA-N
XLogP1.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.30
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

[(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate
CID 10491749
5-Methylidene-6-pentylpyran-2-one
CID 25187962
[(3E,6S)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate
CID 17747976
(3,11-Dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl) acetate
CID 73407320
[(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate
CID 10957980
[(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 11974281
[(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate
CID 54452049
5-Decadienyl acetate
CID 90814357
Dihydroeugenol acetate
CID 129704661
[(2R,3S,6S)-3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 9548536
[6-(cyclohexen-1-ylmethyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 14802795
[3-acetyloxy-6-[2-(cyclohexen-1-yl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758930

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate (CID 134980065) is [(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate is C=CC1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1.
What is the InChIKey of [(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate?
The InChIKey is RPQTVBMKCVXINR-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H18O6/c1-5-11-6-12(18-8(2)15)14(20-10(4)17)13(7-11)19-9(3)16/h5-6,12-14H,1,7H2,2-4H3/t12-,13+,14+/m0/s1.
What are the key properties of [(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate?
[(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate has a molecular weight of 282.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S)-5,6-diacetyloxy-3-ethenylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 134980065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).