(2R,3R,5R)-2,5-bis(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,4-triol

C16H32O7 — CID 158609458

IUPAC(2R,3R,5R)-2,5-bis(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,4-triol
SMILESCC(C)(C)CO[C@@H]1OC(CO)[C@@H](OCC(C)(C)C)C(O)(O)[C@@H]1O
InChIInChI=1S/C16H32O7/c1-14(2,3)8-21-12-10(7-17)23-13(11(18)16(12,19)20)22-9-15(4,5)6/h10-13,17-20H,7-9H2,1-6H3/t10?,11-,12-,13-/m1/s1
InChIKeyBZODFRBPIRHWPX-KIGPFUIMSA-N
MW336.43 g/mol
LogP0.24
Rot. Bonds5

About (2R,3R,5R)-2,5-bis(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,4-triol

(2R,3R,5R)-2,5-bis(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,4-triol (PubChem CID 158609458) has the molecular formula C16H32O7 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2R,3R,5R)-2,5-bis(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,4-triol.

Molecular Properties

Compound Name(2R,3R,5R)-2,5-bis(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,4-triol
PubChem CID158609458
Molecular FormulaC16H32O7
Molecular Weight336.43 g/mol
Exact Mass336.21
IUPAC Name(2R,3R,5R)-2,5-bis(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,4-triol
SMILESCC(C)(C)CO[C@@H]1OC(CO)[C@@H](OCC(C)(C)C)C(O)(O)[C@@H]1O
InChIInChI=1S/C16H32O7/c1-14(2,3)8-21-12-10(7-17)23-13(11(18)16(12,19)20)22-9-15(4,5)6/h10-13,17-20H,7-9H2,1-6H3/t10?,11-,12-,13-/m1/s1
InChIKeyBZODFRBPIRHWPX-KIGPFUIMSA-N
XLogP0.24
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-2,5-bis(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,4-triol?
The IUPAC name of (2R,3R,5R)-2,5-bis(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,4-triol (CID 158609458) is (2R,3R,5R)-2,5-bis(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,4-triol.
What is the SMILES notation for (2R,3R,5R)-2,5-bis(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,4-triol?
The canonical SMILES for (2R,3R,5R)-2,5-bis(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,4-triol is CC(C)(C)CO[C@@H]1OC(CO)[C@@H](OCC(C)(C)C)C(O)(O)[C@@H]1O.
What is the InChIKey of (2R,3R,5R)-2,5-bis(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,4-triol?
The InChIKey is BZODFRBPIRHWPX-KIGPFUIMSA-N. The full InChI is InChI=1S/C16H32O7/c1-14(2,3)8-21-12-10(7-17)23-13(11(18)16(12,19)20)22-9-15(4,5)6/h10-13,17-20H,7-9H2,1-6H3/t10?,11-,12-,13-/m1/s1.
What are the key properties of (2R,3R,5R)-2,5-bis(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,4-triol?
(2R,3R,5R)-2,5-bis(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,4-triol has a molecular weight of 336.43 g/mol, XLogP of 0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-2,5-bis(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,4-triol is sourced from PubChem (CID 158609458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).