(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C16H28O10 — CID 101154089

IUPAC(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC=CCO[C@@H]1O[C@H](CO)[C@H](OC)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H28O10/c1-4-5-23-16-14(12(21)13(22-3)8(6-17)25-16)26-15-11(20)10(19)9(18)7(2)24-15/h4,7-21H,1,5-6H2,2-3H3/t7-,8+,9+,10+,11-,12-,13-,14+,15-,16+/m0/s1
InChIKeyFVSRKXSJIOCPQQ-DVMALCLKSA-N
MW380.39 g/mol
LogP-2.51
Rot. Bonds7

About (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 101154089) has the molecular formula C16H28O10 and a molecular weight of 380.39 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID101154089
Molecular FormulaC16H28O10
Molecular Weight380.39 g/mol
Exact Mass380.17
IUPAC Name(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC=CCO[C@@H]1O[C@H](CO)[C@H](OC)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H28O10/c1-4-5-23-16-14(12(21)13(22-3)8(6-17)25-16)26-15-11(20)10(19)9(18)7(2)24-15/h4,7-21H,1,5-6H2,2-3H3/t7-,8+,9+,10+,11-,12-,13-,14+,15-,16+/m0/s1
InChIKeyFVSRKXSJIOCPQQ-DVMALCLKSA-N
XLogP-2.51
TPSA147.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 5-2.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 59766542
actinium;[(5R)-2-[(2S,4S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]azanide
CID 59883143
(2R,5R,6S)-2-[[(2R,3S,6S)-3-[(2S,4S,5S)-5-[(2S,5S,6S)-5-[(2S,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59038721
(2R,3S,5R)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 58019724
(2R,3S,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 14237331
(2R,3S,4R,5S)-2-[(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5S,6R)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-5-hydroxy-6-methyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxyoxane-3,4,5-triol
CID 11040296
(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)-3,4,5-trimethoxy-6-prop-2-enoxyoxan-2-yl]methanol
CID 11010775
(2S,3R,4R,5R,6S)-2-methyl-6-prop-2-enoxyoxane-3,4,5-triol
CID 134936569
(3R)-2-methyl-6-prop-2-enoxyoxane-3,4,5-triol
CID 160723234
(2R,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol;hydrate
CID 139060370
actinium;2-[4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59087720

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 101154089) is (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C=CCO[C@@H]1O[C@H](CO)[C@H](OC)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is FVSRKXSJIOCPQQ-DVMALCLKSA-N. The full InChI is InChI=1S/C16H28O10/c1-4-5-23-16-14(12(21)13(22-3)8(6-17)25-16)26-15-11(20)10(19)9(18)7(2)24-15/h4,7-21H,1,5-6H2,2-3H3/t7-,8+,9+,10+,11-,12-,13-,14+,15-,16+/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 380.39 g/mol, XLogP of -2.51, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 101154089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).