methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate

C16H22O10 — CID 139189958

IUPACmethyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H22O10/c1-7(17)23-12-6-11(16(21)22-5)13(24-8(2)18)15(26-10(4)20)14(12)25-9(3)19/h11-15H,6H2,1-5H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyCDOLPZJBLZIAPY-GZBLMMOJSA-N
MW374.34 g/mol
LogP-0.09
Rot. Bonds5

About methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate

methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate (PubChem CID 139189958) has the molecular formula C16H22O10 and a molecular weight of 374.34 g/mol. Its IUPAC name is methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate
PubChem CID139189958
Molecular FormulaC16H22O10
Molecular Weight374.34 g/mol
Exact Mass374.12
IUPAC Namemethyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H22O10/c1-7(17)23-12-6-11(16(21)22-5)13(24-8(2)18)15(26-10(4)20)14(12)25-9(3)19/h11-15H,6H2,1-5H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyCDOLPZJBLZIAPY-GZBLMMOJSA-N
XLogP-0.09
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate (CID 139189958) is methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate?
The InChIKey is CDOLPZJBLZIAPY-GZBLMMOJSA-N. The full InChI is InChI=1S/C16H22O10/c1-7(17)23-12-6-11(16(21)22-5)13(24-8(2)18)15(26-10(4)20)14(12)25-9(3)19/h11-15H,6H2,1-5H3/t11-,12+,13+,14-,15-/m1/s1.
What are the key properties of methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate?
methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate has a molecular weight of 374.34 g/mol, XLogP of -0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 139189958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).