trans-butyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

C11H20O6 — CID 102195025

IUPACtrans-butyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1(O)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C11H20O6/c1-2-3-4-17-10(15)11(16)5-7(12)9(14)8(13)6-11/h7-9,12-14,16H,2-6H2,1H3/t7-,8-,9?,11?/m1/s1
InChIKeyVUNJUWDTKPGAPN-BFWVQVCMSA-N
MW248.27 g/mol
LogP-1.06
Rot. Bonds4

About trans-butyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

trans-butyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate (PubChem CID 102195025) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is trans-butyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-butyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
PubChem CID102195025
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Nametrans-butyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1(O)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C11H20O6/c1-2-3-4-17-10(15)11(16)5-7(12)9(14)8(13)6-11/h7-9,12-14,16H,2-6H2,1H3/t7-,8-,9?,11?/m1/s1
InChIKeyVUNJUWDTKPGAPN-BFWVQVCMSA-N
XLogP-1.06
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-butyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The IUPAC name of trans-butyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate (CID 102195025) is trans-butyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-butyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The canonical SMILES for trans-butyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate is CCCCOC(=O)C1(O)C[C@@H](O)C(O)[C@H](O)C1.
What is the InChIKey of trans-butyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The InChIKey is VUNJUWDTKPGAPN-BFWVQVCMSA-N. The full InChI is InChI=1S/C11H20O6/c1-2-3-4-17-10(15)11(16)5-7(12)9(14)8(13)6-11/h7-9,12-14,16H,2-6H2,1H3/t7-,8-,9?,11?/m1/s1.
What are the key properties of trans-butyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
trans-butyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate has a molecular weight of 248.27 g/mol, XLogP of -1.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-butyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 102195025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).