(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol

C13H26O5 — CID 102241828

IUPAC(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol
SMILESCCCCCCCO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H26O5/c1-3-4-5-6-7-8-17-13-12(16)11(15)10(14)9(2)18-13/h9-16H,3-8H2,1-2H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyRJMHVODWWXWUDS-KSSYENDESA-N
MW262.35 g/mol
LogP0.80
Rot. Bonds7

About (2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol (PubChem CID 102241828) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol
PubChem CID102241828
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Name(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol
SMILESCCCCCCCO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H26O5/c1-3-4-5-6-7-8-17-13-12(16)11(15)10(14)9(2)18-13/h9-16H,3-8H2,1-2H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyRJMHVODWWXWUDS-KSSYENDESA-N
XLogP0.80
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol
CID 90849789
(2S,3R,4S,5S,6R)-2-(3-methoxypropoxy)-6-methyloxane-3,4,5-triol
CID 163622719
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol (CID 102241828) is (2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol is CCCCCCCO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol?
The InChIKey is RJMHVODWWXWUDS-KSSYENDESA-N. The full InChI is InChI=1S/C13H26O5/c1-3-4-5-6-7-8-17-13-12(16)11(15)10(14)9(2)18-13/h9-16H,3-8H2,1-2H3/t9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol has a molecular weight of 262.35 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 102241828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).