2-hydroxyethyl 2-hydroxy-4-[hydroxy-(3,4,5-trihydroxycyclohexyl)methyl]peroxycyclohexane-1-carboxylate

C16H28O10 — CID 123535288

IUPAC2-hydroxyethyl 2-hydroxy-4-[hydroxy-(3,4,5-trihydroxycyclohexyl)methyl]peroxycyclohexane-1-carboxylate
SMILESO=C(OCCO)C1CCC(OOC(O)C2CC(O)C(O)C(O)C2)CC1O
InChIInChI=1S/C16H28O10/c17-3-4-24-16(23)10-2-1-9(7-11(10)18)25-26-15(22)8-5-12(19)14(21)13(20)6-8/h8-15,17-22H,1-7H2
InChIKeyJBVYQHPXNZPILP-UHFFFAOYSA-N
MW380.39 g/mol
LogP-2.19
Rot. Bonds7

About 2-hydroxyethyl 2-hydroxy-4-[hydroxy-(3,4,5-trihydroxycyclohexyl)methyl]peroxycyclohexane-1-carboxylate

2-hydroxyethyl 2-hydroxy-4-[hydroxy-(3,4,5-trihydroxycyclohexyl)methyl]peroxycyclohexane-1-carboxylate (PubChem CID 123535288) has the molecular formula C16H28O10 and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-hydroxyethyl 2-hydroxy-4-[hydroxy-(3,4,5-trihydroxycyclohexyl)methyl]peroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 2-hydroxy-4-[hydroxy-(3,4,5-trihydroxycyclohexyl)methyl]peroxycyclohexane-1-carboxylate
PubChem CID123535288
Molecular FormulaC16H28O10
Molecular Weight380.39 g/mol
Exact Mass380.17
IUPAC Name2-hydroxyethyl 2-hydroxy-4-[hydroxy-(3,4,5-trihydroxycyclohexyl)methyl]peroxycyclohexane-1-carboxylate
SMILESO=C(OCCO)C1CCC(OOC(O)C2CC(O)C(O)C(O)C2)CC1O
InChIInChI=1S/C16H28O10/c17-3-4-24-16(23)10-2-1-9(7-11(10)18)25-26-15(22)8-5-12(19)14(21)13(20)6-8/h8-15,17-22H,1-7H2
InChIKeyJBVYQHPXNZPILP-UHFFFAOYSA-N
XLogP-2.19
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 5-2.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-hydroxy-4-[hydroxy-(3,4,5-trihydroxycyclohexyl)methyl]peroxycyclohexane-1-carboxylate?
The IUPAC name of 2-hydroxyethyl 2-hydroxy-4-[hydroxy-(3,4,5-trihydroxycyclohexyl)methyl]peroxycyclohexane-1-carboxylate (CID 123535288) is 2-hydroxyethyl 2-hydroxy-4-[hydroxy-(3,4,5-trihydroxycyclohexyl)methyl]peroxycyclohexane-1-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 2-hydroxy-4-[hydroxy-(3,4,5-trihydroxycyclohexyl)methyl]peroxycyclohexane-1-carboxylate?
The canonical SMILES for 2-hydroxyethyl 2-hydroxy-4-[hydroxy-(3,4,5-trihydroxycyclohexyl)methyl]peroxycyclohexane-1-carboxylate is O=C(OCCO)C1CCC(OOC(O)C2CC(O)C(O)C(O)C2)CC1O.
What is the InChIKey of 2-hydroxyethyl 2-hydroxy-4-[hydroxy-(3,4,5-trihydroxycyclohexyl)methyl]peroxycyclohexane-1-carboxylate?
The InChIKey is JBVYQHPXNZPILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O10/c17-3-4-24-16(23)10-2-1-9(7-11(10)18)25-26-15(22)8-5-12(19)14(21)13(20)6-8/h8-15,17-22H,1-7H2.
What are the key properties of 2-hydroxyethyl 2-hydroxy-4-[hydroxy-(3,4,5-trihydroxycyclohexyl)methyl]peroxycyclohexane-1-carboxylate?
2-hydroxyethyl 2-hydroxy-4-[hydroxy-(3,4,5-trihydroxycyclohexyl)methyl]peroxycyclohexane-1-carboxylate has a molecular weight of 380.39 g/mol, XLogP of -2.19, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-hydroxy-4-[hydroxy-(3,4,5-trihydroxycyclohexyl)methyl]peroxycyclohexane-1-carboxylate is sourced from PubChem (CID 123535288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).