trans-(3R,5R)-1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid

C15H20O10 — CID 11473864

IUPACtrans-(3R,5R)-1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid
SMILESCC(=O)OC1[C@H](OC(C)=O)CC(OC(C)=O)(C(=O)O)C[C@H]1OC(C)=O
InChIInChI=1S/C15H20O10/c1-7(16)22-11-5-15(14(20)21,25-10(4)19)6-12(23-8(2)17)13(11)24-9(3)18/h11-13H,5-6H2,1-4H3,(H,20,21)/t11-,12-,13?,15?/m1/s1
InChIKeyAQDXBJGFGAIZBE-SIUPQYRZSA-N
MW360.32 g/mol
LogP-0.04
Rot. Bonds5

About trans-(3R,5R)-1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid

trans-(3R,5R)-1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid (PubChem CID 11473864) has the molecular formula C15H20O10 and a molecular weight of 360.32 g/mol. Its IUPAC name is trans-(3R,5R)-1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,5R)-1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid
PubChem CID11473864
Molecular FormulaC15H20O10
Molecular Weight360.32 g/mol
Exact Mass360.11
IUPAC Nametrans-(3R,5R)-1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid
SMILESCC(=O)OC1[C@H](OC(C)=O)CC(OC(C)=O)(C(=O)O)C[C@H]1OC(C)=O
InChIInChI=1S/C15H20O10/c1-7(16)22-11-5-15(14(20)21,25-10(4)19)6-12(23-8(2)17)13(11)24-9(3)18/h11-13H,5-6H2,1-4H3,(H,20,21)/t11-,12-,13?,15?/m1/s1
InChIKeyAQDXBJGFGAIZBE-SIUPQYRZSA-N
XLogP-0.04
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 trans-(3R,5R)-1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3R,5R)-1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid (CID 11473864) is trans-(3R,5R)-1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,5R)-1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3R,5R)-1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid is CC(=O)OC1[C@H](OC(C)=O)CC(OC(C)=O)(C(=O)O)C[C@H]1OC(C)=O.
What is the InChIKey of trans-(3R,5R)-1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid?
The InChIKey is AQDXBJGFGAIZBE-SIUPQYRZSA-N. The full InChI is InChI=1S/C15H20O10/c1-7(16)22-11-5-15(14(20)21,25-10(4)19)6-12(23-8(2)17)13(11)24-9(3)18/h11-13H,5-6H2,1-4H3,(H,20,21)/t11-,12-,13?,15?/m1/s1.
What are the key properties of trans-(3R,5R)-1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid?
trans-(3R,5R)-1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid has a molecular weight of 360.32 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 11473864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).