(2R,3S,4S)-6-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol

C22H40O11 — CID 91799589

IUPAC(2R,3S,4S)-6-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol
SMILESCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](OC2=C(O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](O)[C@H]1O
InChIInChI=1S/C22H40O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)20(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13-17,19-21,23-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,19-,20-,21-/m1/s1
InChIKeyKLEDLMQWTAMUQC-UPJWQPCNSA-N
MW480.55 g/mol
LogP-0.19
Rot. Bonds14

About (2R,3S,4S)-6-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol

(2R,3S,4S)-6-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol (PubChem CID 91799589) has the molecular formula C22H40O11 and a molecular weight of 480.55 g/mol. Its IUPAC name is (2R,3S,4S)-6-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S)-6-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol
PubChem CID91799589
Molecular FormulaC22H40O11
Molecular Weight480.55 g/mol
Exact Mass480.26
IUPAC Name(2R,3S,4S)-6-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol
SMILESCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](OC2=C(O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](O)[C@H]1O
InChIInChI=1S/C22H40O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)20(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13-17,19-21,23-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,19-,20-,21-/m1/s1
InChIKeyKLEDLMQWTAMUQC-UPJWQPCNSA-N
XLogP-0.19
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500480.55
LogP ≤ 5-0.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S,6R)-2-hexoxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
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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
(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
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-6-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol?
The IUPAC name of (2R,3S,4S)-6-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol (CID 91799589) is (2R,3S,4S)-6-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S)-6-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol?
The canonical SMILES for (2R,3S,4S)-6-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol is CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](OC2=C(O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S)-6-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol?
The InChIKey is KLEDLMQWTAMUQC-UPJWQPCNSA-N. The full InChI is InChI=1S/C22H40O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)20(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13-17,19-21,23-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,19-,20-,21-/m1/s1.
What are the key properties of (2R,3S,4S)-6-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol?
(2R,3S,4S)-6-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol has a molecular weight of 480.55 g/mol, XLogP of -0.19, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-6-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol is sourced from PubChem (CID 91799589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).