methyl (1S,3R,4R,5R)-1,3-diacetyloxy-4,5-dihydroxycyclohexane-1-carboxylate

C12H18O8 — CID 10356854

IUPACmethyl (1S,3R,4R,5R)-1,3-diacetyloxy-4,5-dihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C[C@@H](O)[C@@H](O)[C@H](OC(C)=O)C1
InChIInChI=1S/C12H18O8/c1-6(13)19-9-5-12(11(17)18-3,20-7(2)14)4-8(15)10(9)16/h8-10,15-16H,4-5H2,1-3H3/t8-,9-,10-,12+/m1/s1
InChIKeyNHVIJHJHUALQOM-BFLSOPEQSA-N
MW290.27 g/mol
LogP-1.09
Rot. Bonds3

About methyl (1S,3R,4R,5R)-1,3-diacetyloxy-4,5-dihydroxycyclohexane-1-carboxylate

methyl (1S,3R,4R,5R)-1,3-diacetyloxy-4,5-dihydroxycyclohexane-1-carboxylate (PubChem CID 10356854) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is methyl (1S,3R,4R,5R)-1,3-diacetyloxy-4,5-dihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,5R)-1,3-diacetyloxy-4,5-dihydroxycyclohexane-1-carboxylate
PubChem CID10356854
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Namemethyl (1S,3R,4R,5R)-1,3-diacetyloxy-4,5-dihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C[C@@H](O)[C@@H](O)[C@H](OC(C)=O)C1
InChIInChI=1S/C12H18O8/c1-6(13)19-9-5-12(11(17)18-3,20-7(2)14)4-8(15)10(9)16/h8-10,15-16H,4-5H2,1-3H3/t8-,9-,10-,12+/m1/s1
InChIKeyNHVIJHJHUALQOM-BFLSOPEQSA-N
XLogP-1.09
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (1S,3R,4R,5R)-1,3-diacetyloxy-4,5-dihydroxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R,5R)-1,3-diacetyloxy-4,5-dihydroxycyclohexane-1-carboxylate (CID 10356854) is methyl (1S,3R,4R,5R)-1,3-diacetyloxy-4,5-dihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,5R)-1,3-diacetyloxy-4,5-dihydroxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,5R)-1,3-diacetyloxy-4,5-dihydroxycyclohexane-1-carboxylate is COC(=O)[C@]1(OC(C)=O)C[C@@H](O)[C@@H](O)[C@H](OC(C)=O)C1.
What is the InChIKey of methyl (1S,3R,4R,5R)-1,3-diacetyloxy-4,5-dihydroxycyclohexane-1-carboxylate?
The InChIKey is NHVIJHJHUALQOM-BFLSOPEQSA-N. The full InChI is InChI=1S/C12H18O8/c1-6(13)19-9-5-12(11(17)18-3,20-7(2)14)4-8(15)10(9)16/h8-10,15-16H,4-5H2,1-3H3/t8-,9-,10-,12+/m1/s1.
What are the key properties of methyl (1S,3R,4R,5R)-1,3-diacetyloxy-4,5-dihydroxycyclohexane-1-carboxylate?
methyl (1S,3R,4R,5R)-1,3-diacetyloxy-4,5-dihydroxycyclohexane-1-carboxylate has a molecular weight of 290.27 g/mol, XLogP of -1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,5R)-1,3-diacetyloxy-4,5-dihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 10356854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).