methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate

C15H22O8 — CID 11024000

IUPACmethyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C[C@H]1C(C=O)C[C@@H](OC(C)=O)[C@H](OC)[C@H]1C(=O)OC
InChIInChI=1S/C15H22O8/c1-8(17)23-11-5-9(7-16)10(6-12(18)20-2)13(14(11)21-3)15(19)22-4/h7,9-11,13-14H,5-6H2,1-4H3/t9?,10-,11+,13-,14-/m0/s1
InChIKeyNCAIPTFNYSQXMB-UIMAMDAJSA-N
MW330.33 g/mol
LogP0.12
Rot. Bonds6

About methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate

methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate (PubChem CID 11024000) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate
PubChem CID11024000
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Namemethyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C[C@H]1C(C=O)C[C@@H](OC(C)=O)[C@H](OC)[C@H]1C(=O)OC
InChIInChI=1S/C15H22O8/c1-8(17)23-11-5-9(7-16)10(6-12(18)20-2)13(14(11)21-3)15(19)22-4/h7,9-11,13-14H,5-6H2,1-4H3/t9?,10-,11+,13-,14-/m0/s1
InChIKeyNCAIPTFNYSQXMB-UIMAMDAJSA-N
XLogP0.12
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate
CID 21319559
methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 11390807
methyl 2-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-methylidenecyclopentyl]acetate
CID 123612113
[(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane
CID 166154369
(1S,2R,4S)-2-acetyloxy-4-methoxycarbonylcyclobutane-1-carboxylic acid
CID 10998427
methyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]acetate
CID 101458194
methyl 2-formylcyclobutane-1-carboxylate
CID 12721333
cis-methyl (1S,2S)-2-formylcyclobutane-1-carboxylate
CID 93496244
methyl 2-[6-(2-methoxy-2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetate
CID 13424932
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate
CID 124718858
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate (CID 11024000) is methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate is COC(=O)C[C@H]1C(C=O)C[C@@H](OC(C)=O)[C@H](OC)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate?
The InChIKey is NCAIPTFNYSQXMB-UIMAMDAJSA-N. The full InChI is InChI=1S/C15H22O8/c1-8(17)23-11-5-9(7-16)10(6-12(18)20-2)13(14(11)21-3)15(19)22-4/h7,9-11,13-14H,5-6H2,1-4H3/t9?,10-,11+,13-,14-/m0/s1.
What are the key properties of methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate?
methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate has a molecular weight of 330.33 g/mol, XLogP of 0.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 11024000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).