(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol

C27H52O15 — CID 150436219

IUPAC(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol
SMILESCCCCCO[C@@]1(O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@]1(CC(C)O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@](O)(CC(O)COCCCC)[C@@H]1O
InChIInChI=1S/C27H52O15/c1-4-6-8-10-39-27(37)23(34)21(33)19(14-29)41-26(27,11-16(3)30)42-22-20(32)18(13-28)40-25(36,24(22)35)12-17(31)15-38-9-7-5-2/h16-24,28-37H,4-15H2,1-3H3/t16?,17?,18-,19-,20+,21+,22+,23+,24-,25-,26+,27+/m1/s1
InChIKeyHKUWDPNVQSYIRH-HMMKOOKVSA-N
MW616.70 g/mol
LogP-2.78
Rot. Bonds18

About (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol

(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol (PubChem CID 150436219) has the molecular formula C27H52O15 and a molecular weight of 616.70 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol
PubChem CID150436219
Molecular FormulaC27H52O15
Molecular Weight616.70 g/mol
Exact Mass616.33
IUPAC Name(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol
SMILESCCCCCO[C@@]1(O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@]1(CC(C)O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@](O)(CC(O)COCCCC)[C@@H]1O
InChIInChI=1S/C27H52O15/c1-4-6-8-10-39-27(37)23(34)21(33)19(14-29)41-26(27,11-16(3)30)42-22-20(32)18(13-28)40-25(36,24(22)35)12-17(31)15-38-9-7-5-2/h16-24,28-37H,4-15H2,1-3H3/t16?,17?,18-,19-,20+,21+,22+,23+,24-,25-,26+,27+/m1/s1
InChIKeyHKUWDPNVQSYIRH-HMMKOOKVSA-N
XLogP-2.78
TPSA248.45 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 5-2.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol
CID 150728949
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol
CID 150720589
(2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol
CID 68636934
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
(2R,3R,4R,5R)-5-amino-2-(hydroxymethyl)-6-(2-methylpropyl)-6-pentoxyoxane-3,4-diol
CID 174839075
(2R)-2-butoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 154790998
1-butoxypropan-2-ol;1-hexoxypropan-2-ol
CID 158093750
(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57001964
(2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57201077
(2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67749729
(2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol
CID 68573725
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;1-octoxyoctane
CID 67878139

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol (CID 150436219) is (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol is CCCCCO[C@@]1(O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@]1(CC(C)O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@](O)(CC(O)COCCCC)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol?
The InChIKey is HKUWDPNVQSYIRH-HMMKOOKVSA-N. The full InChI is InChI=1S/C27H52O15/c1-4-6-8-10-39-27(37)23(34)21(33)19(14-29)41-26(27,11-16(3)30)42-22-20(32)18(13-28)40-25(36,24(22)35)12-17(31)15-38-9-7-5-2/h16-24,28-37H,4-15H2,1-3H3/t16?,17?,18-,19-,20+,21+,22+,23+,24-,25-,26+,27+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol?
(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol has a molecular weight of 616.70 g/mol, XLogP of -2.78, 18 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol is sourced from PubChem (CID 150436219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).