(3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol

C12H22O6 — CID 58461006

IUPAC(3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol
SMILESC=CCC(C)(O)C[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C12H22O6/c1-3-4-12(2,17)5-7-9(14)11(16)10(15)8(6-13)18-7/h3,7-11,13-17H,1,4-6H2,2H3/t7-,8?,9?,10-,11+,12?/m0/s1
InChIKeyNHWIDMVVZCTASX-VGSQVRSXSA-N
MW262.30 g/mol
LogP-1.45
Rot. Bonds5

About (3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol

(3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol (PubChem CID 58461006) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is (3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol
PubChem CID58461006
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name(3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol
SMILESC=CCC(C)(O)C[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C12H22O6/c1-3-4-12(2,17)5-7-9(14)11(16)10(15)8(6-13)18-7/h3,7-11,13-17H,1,4-6H2,2H3/t7-,8?,9?,10-,11+,12?/m0/s1
InChIKeyNHWIDMVVZCTASX-VGSQVRSXSA-N
XLogP-1.45
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 5-1.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol (CID 58461006) is (3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol is C=CCC(C)(O)C[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O.
What is the InChIKey of (3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol?
The InChIKey is NHWIDMVVZCTASX-VGSQVRSXSA-N. The full InChI is InChI=1S/C12H22O6/c1-3-4-12(2,17)5-7-9(14)11(16)10(15)8(6-13)18-7/h3,7-11,13-17H,1,4-6H2,2H3/t7-,8?,9?,10-,11+,12?/m0/s1.
What are the key properties of (3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol?
(3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol has a molecular weight of 262.30 g/mol, XLogP of -1.45, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol is sourced from PubChem (CID 58461006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).