[2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate

C13H18O12 — CID 23066406

IUPAC[2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate
SMILESCOC(=O)OC1CC(OC(=O)OC)C(OC(=O)OC)CC1OC(=O)O
InChIInChI=1S/C13H18O12/c1-19-11(16)23-7-5-9(25-13(18)21-3)8(24-12(17)20-2)4-6(7)22-10(14)15/h6-9H,4-5H2,1-3H3,(H,14,15)
InChIKeyIDQMHJZCJLOWRS-UHFFFAOYSA-N
MW366.28 g/mol
LogP1.30
Rot. Bonds4

About [2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate

[2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate (PubChem CID 23066406) has the molecular formula C13H18O12 and a molecular weight of 366.28 g/mol. Its IUPAC name is [2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate.

Molecular Properties

Compound Name[2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate
PubChem CID23066406
Molecular FormulaC13H18O12
Molecular Weight366.28 g/mol
Exact Mass366.08
IUPAC Name[2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate
SMILESCOC(=O)OC1CC(OC(=O)OC)C(OC(=O)OC)CC1OC(=O)O
InChIInChI=1S/C13H18O12/c1-19-11(16)23-7-5-9(25-13(18)21-3)8(24-12(17)20-2)4-6(7)22-10(14)15/h6-9H,4-5H2,1-3H3,(H,14,15)
InChIKeyIDQMHJZCJLOWRS-UHFFFAOYSA-N
XLogP1.30
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dicarboxyoxycyclohexyl) methyl carbonate
CID 23066460
[2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate
CID 23065960
methyl (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) carbonate
CID 172829859
2-bicyclo[2.2.1]hept-5-enyl methyl carbonate
CID 19379180
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
methyl (4-methylpyrrolidin-3-yl) carbonate
CID 69042188
[(2E)-6,7-dihydroxy-4-methoxycarbonyloxycyclooct-2-en-1-yl] methyl carbonate
CID 90184256
[(1R,2R)-2-carboxyoxycyclopentyl] hydrogen carbonate
CID 66838370
[(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate
CID 57178626
(4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate
CID 89439908
[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] hydrogen carbonate
CID 91473780
dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
CID 10727053

Frequently Asked Questions

What is the IUPAC name of [2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate?
The IUPAC name of [2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate (CID 23066406) is [2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate.
What is the SMILES notation for [2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate?
The canonical SMILES for [2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate is COC(=O)OC1CC(OC(=O)OC)C(OC(=O)OC)CC1OC(=O)O.
What is the InChIKey of [2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate?
The InChIKey is IDQMHJZCJLOWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O12/c1-19-11(16)23-7-5-9(25-13(18)21-3)8(24-12(17)20-2)4-6(7)22-10(14)15/h6-9H,4-5H2,1-3H3,(H,14,15).
What are the key properties of [2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate?
[2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate has a molecular weight of 366.28 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate is sourced from PubChem (CID 23066406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).