(2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C45H88O14 — CID 102382298

IUPAC(2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCC)(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C45H88O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-54-31-45(33-56-43-41(52)39(50)37(48)35(29-46)58-43,34-57-44-42(53)40(51)38(49)36(30-47)59-44)32-55-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-44,46-53H,3-34H2,1-2H3/t35-,36-,37+,38+,39+,40+,41-,42-,43-,44-/m1/s1
InChIKeyRFHZJPYNOYGIAF-CDXSZDHUSA-N
MW853.18 g/mol
LogP5.04
Rot. Bonds38

About (2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 102382298) has the molecular formula C45H88O14 and a molecular weight of 853.18 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID102382298
Molecular FormulaC45H88O14
Molecular Weight853.18 g/mol
Exact Mass852.62
IUPAC Name(2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCC)(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C45H88O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-54-31-45(33-56-43-41(52)39(50)37(48)35(29-46)58-43,34-57-44-42(53)40(51)38(49)36(30-47)59-44)32-55-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-44,46-53H,3-34H2,1-2H3/t35-,36-,37+,38+,39+,40+,41-,42-,43-,44-/m1/s1
InChIKeyRFHZJPYNOYGIAF-CDXSZDHUSA-N
XLogP5.04
TPSA217.22 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500853.18
LogP ≤ 55.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(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
(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
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 102382298) is (2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCC)(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RFHZJPYNOYGIAF-CDXSZDHUSA-N. The full InChI is InChI=1S/C45H88O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-54-31-45(33-56-43-41(52)39(50)37(48)35(29-46)58-43,34-57-44-42(53)40(51)38(49)36(30-47)59-44)32-55-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-44,46-53H,3-34H2,1-2H3/t35-,36-,37+,38+,39+,40+,41-,42-,43-,44-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 853.18 g/mol, XLogP of 5.04, 38 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 102382298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).