[(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate

C13H16O8 — CID 52951294

IUPAC[(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate
SMILESCOC1=CC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H16O8/c1-6(14)19-11-9(17)5-10(18-4)12(20-7(2)15)13(11)21-8(3)16/h5,11-13H,1-4H3/t11-,12+,13+/m0/s1
InChIKeyIAHMNNPZWNWNSN-YNEHKIRRSA-N
MW300.26 g/mol
LogP-0.11
Rot. Bonds4

About [(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate

[(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate (PubChem CID 52951294) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is [(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate
PubChem CID52951294
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Name[(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate
SMILESCOC1=CC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H16O8/c1-6(14)19-11-9(17)5-10(18-4)12(20-7(2)15)13(11)21-8(3)16/h5,11-13H,1-4H3/t11-,12+,13+/m0/s1
InChIKeyIAHMNNPZWNWNSN-YNEHKIRRSA-N
XLogP-0.11
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R)-3-methoxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
CID 121596222
[3-Methoxy-5-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 162962102
4-Methoxy-2-propanoyl-2,3-dihydropyran-6-one
CID 11846578
diethyl (E)-5-acetyloxy-3-methoxy-5-propanoylhex-2-enedioate
CID 16007273
3,4,5-Trimethoxycyclohex-2-en-1-one
CID 134868498
[(1S,5S,6S)-5,6-diacetyloxy-4-oxocyclohex-2-en-1-yl] acetate
CID 16107972
(2S)-4-methoxy-2-pentanoyl-2,3-dihydropyran-6-one
CID 92449357
methyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 90352930
5,6-Dimethoxycyclohex-4-ene-1,3-dione
CID 159475247
(2R)-2-[(1S)-1,2-dihydroxy-3-oxobutyl]-4-(2,3-dihydroxypropoxy)-3-hydroxy-2H-furan-5-one
CID 169209828
ethyl 2-(3-ethoxy-5-oxo-2H-pyran-6-yl)-2-oxoacetate
CID 178148650
methyl 2-[(4S,6R)-4,6-dihydroxy-3-oxocyclohexen-1-yl]oxyprop-2-enoate
CID 9991348

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate (CID 52951294) is [(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate is COC1=CC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate?
The InChIKey is IAHMNNPZWNWNSN-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H16O8/c1-6(14)19-11-9(17)5-10(18-4)12(20-7(2)15)13(11)21-8(3)16/h5,11-13H,1-4H3/t11-,12+,13+/m0/s1.
What are the key properties of [(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate?
[(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate has a molecular weight of 300.26 g/mol, XLogP of -0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 52951294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).