(2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

C15H26O10 — CID 11164455

IUPAC(2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESC=CCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H26O10/c1-2-3-4-22-15-13(21)11(19)10(18)8(25-15)6-24-14-12(20)9(17)7(16)5-23-14/h2,7-21H,1,3-6H2/t7-,8+,9-,10+,11-,12+,13+,14-,15+/m0/s1
InChIKeyBNFPVVDVDBOSCD-NLCRKWOCSA-N
MW366.36 g/mol
LogP-3.16
Rot. Bonds7

About (2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 11164455) has the molecular formula C15H26O10 and a molecular weight of 366.36 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID11164455
Molecular FormulaC15H26O10
Molecular Weight366.36 g/mol
Exact Mass366.15
IUPAC Name(2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESC=CCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H26O10/c1-2-3-4-22-15-13(21)11(19)10(18)8(25-15)6-24-14-12(20)9(17)7(16)5-23-14/h2,7-21H,1,3-6H2/t7-,8+,9-,10+,11-,12+,13+,14-,15+/m0/s1
InChIKeyBNFPVVDVDBOSCD-NLCRKWOCSA-N
XLogP-3.16
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.36
LogP ≤ 5-3.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 11164455) is (2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is C=CCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The InChIKey is BNFPVVDVDBOSCD-NLCRKWOCSA-N. The full InChI is InChI=1S/C15H26O10/c1-2-3-4-22-15-13(21)11(19)10(18)8(25-15)6-24-14-12(20)9(17)7(16)5-23-14/h2,7-21H,1,3-6H2/t7-,8+,9-,10+,11-,12+,13+,14-,15+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 366.36 g/mol, XLogP of -3.16, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 11164455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).