(6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol

C7H14O5 — CID 89291396

IUPAC(6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol
SMILESC[C@@H]1OC(CO)C(O)(O)CC1O
InChIInChI=1S/C7H14O5/c1-4-5(9)2-7(10,11)6(3-8)12-4/h4-6,8-11H,2-3H2,1H3/t4-,5?,6?/m0/s1
InChIKeyWUMJIOHTQRGRMS-KXGSVCODSA-N
MW178.18 g/mol
LogP-1.80
Rot. Bonds1

About (6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol

(6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol (PubChem CID 89291396) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is (6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol.

Molecular Properties

Compound Name(6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol
PubChem CID89291396
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name(6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol
SMILESC[C@@H]1OC(CO)C(O)(O)CC1O
InChIInChI=1S/C7H14O5/c1-4-5(9)2-7(10,11)6(3-8)12-4/h4-6,8-11H,2-3H2,1H3/t4-,5?,6?/m0/s1
InChIKeyWUMJIOHTQRGRMS-KXGSVCODSA-N
XLogP-1.80
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 155663073
[(2R)-3,3-difluoro-5-methyloxolan-2-yl]methanol
CID 88976409
5-(hydroxymethyl)-2,3-dimethyloxolan-3-ol
CID 89394802
ethane;6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 143276488
(2R,5R)-2-(hydroxymethyl)-3,5-dimethyloxan-3-ol
CID 134289608
3,3-difluoro-2-(hydroxymethyl)-6-methyloxan-4-ol
CID 142172439
benzoic acid;(2,6-dimethyl-4,7-dioxaspiro[2.5]octan-8-yl)methanol
CID 66971950
2-methylcyclopropane-1,1-diol
CID 68932442
(2R)-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-ol
CID 129171598
(2R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 88979913
(2S,3R,5R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 59795765
CID 89009829
CID 89009829

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol?
The IUPAC name of (6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol (CID 89291396) is (6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol.
What is the SMILES notation for (6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol?
The canonical SMILES for (6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol is C[C@@H]1OC(CO)C(O)(O)CC1O.
What is the InChIKey of (6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol?
The InChIKey is WUMJIOHTQRGRMS-KXGSVCODSA-N. The full InChI is InChI=1S/C7H14O5/c1-4-5(9)2-7(10,11)6(3-8)12-4/h4-6,8-11H,2-3H2,1H3/t4-,5?,6?/m0/s1.
What are the key properties of (6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol?
(6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol has a molecular weight of 178.18 g/mol, XLogP of -1.80, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(hydroxymethyl)-6-methyloxane-3,3,5-triol is sourced from PubChem (CID 89291396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).