(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol

C27H42O11 — CID 139885827

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol
SMILESC=CCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCC=C)[C@H]2OCC=C)[C@H](OCC=C)[C@H]1OCC=C
InChIInChI=1S/C27H42O11/c1-6-11-31-22-20(30)18(16-28)36-27(24(22)33-13-8-3)38-21-19(17-29)37-26(35-15-10-5)25(34-14-9-4)23(21)32-12-7-2/h6-10,18-30H,1-5,11-17H2/t18-,19-,20+,21-,22+,23+,24-,25-,26?,27+/m1/s1
InChIKeyWLNMRILRMAJEMR-GSAPTTDJSA-N
MW542.62 g/mol
LogP0.65
Rot. Bonds19

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol (PubChem CID 139885827) has the molecular formula C27H42O11 and a molecular weight of 542.62 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol
PubChem CID139885827
Molecular FormulaC27H42O11
Molecular Weight542.62 g/mol
Exact Mass542.27
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol
SMILESC=CCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCC=C)[C@H]2OCC=C)[C@H](OCC=C)[C@H]1OCC=C
InChIInChI=1S/C27H42O11/c1-6-11-31-22-20(30)18(16-28)36-27(24(22)33-13-8-3)38-21-19(17-29)37-26(35-15-10-5)25(34-14-9-4)23(21)32-12-7-2/h6-10,18-30H,1-5,11-17H2/t18-,19-,20+,21-,22+,23+,24-,25-,26?,27+/m1/s1
InChIKeyWLNMRILRMAJEMR-GSAPTTDJSA-N
XLogP0.65
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-5,6-bis(prop-2-enoxy)oxane-3,4-diol
CID 67610821
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67157179
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-ol
CID 11486405
actinium;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59087720
(2R,3R,4R)-2-(hydroxymethyl)-5-prop-2-enoxyoxolane-3,4-diol
CID 66709788
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol
CID 23250805
(2R,3R,4R,5S)-5-(hydroxymethyl)-2-methoxy-4-prop-2-enoxyoxolan-3-ol
CID 639388
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-3,5-bis(prop-2-enoxy)oxan-4-ol
CID 11821811
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-prop-2-enoxyoxane-3,4-diol
CID 11806580
2-(hydroxymethyl)-6-methoxy-3,5-bis(prop-2-enoxy)oxan-4-ol
CID 73117029
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-prop-2-enoxyoxane-2,4,5-triol
CID 67036661
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-prop-2-enoxyoxane-2,4,5-triol
CID 66647373

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol (CID 139885827) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol is C=CCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCC=C)[C@H]2OCC=C)[C@H](OCC=C)[C@H]1OCC=C.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol?
The InChIKey is WLNMRILRMAJEMR-GSAPTTDJSA-N. The full InChI is InChI=1S/C27H42O11/c1-6-11-31-22-20(30)18(16-28)36-27(24(22)33-13-8-3)38-21-19(17-29)37-26(35-15-10-5)25(34-14-9-4)23(21)32-12-7-2/h6-10,18-30H,1-5,11-17H2/t18-,19-,20+,21-,22+,23+,24-,25-,26?,27+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol has a molecular weight of 542.62 g/mol, XLogP of 0.65, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol is sourced from PubChem (CID 139885827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).