(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

C15H24O9 — CID 146169945

IUPAC(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC#CCO[C@@H]1OC(C)[C@H](O)C(O[C@@H]2OC(C)[C@H](O)C(O)C2O)C1O
InChIInChI=1S/C15H24O9/c1-4-5-21-14-12(20)13(9(17)7(3)22-14)24-15-11(19)10(18)8(16)6(2)23-15/h1,6-20H,5H2,2-3H3/t6?,7?,8-,9-,10?,11?,12?,13?,14+,15-/m0/s1
InChIKeyVMHDCZAWULYQGS-ZANQEEQXSA-N
MW348.35 g/mol
LogP-2.68
Rot. Bonds4

About (2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 146169945) has the molecular formula C15H24O9 and a molecular weight of 348.35 g/mol. Its IUPAC name is (2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID146169945
Molecular FormulaC15H24O9
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC#CCO[C@@H]1OC(C)[C@H](O)C(O[C@@H]2OC(C)[C@H](O)C(O)C2O)C1O
InChIInChI=1S/C15H24O9/c1-4-5-21-14-12(20)13(9(17)7(3)22-14)24-15-11(19)10(18)8(16)6(2)23-15/h1,6-20H,5H2,2-3H3/t6?,7?,8-,9-,10?,11?,12?,13?,14+,15-/m0/s1
InChIKeyVMHDCZAWULYQGS-ZANQEEQXSA-N
XLogP-2.68
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 5-2.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,5-triol
CID 91851139
(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-prop-2-ynoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 156595618
6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2,3,5-triol
CID 12903214
(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol
CID 91856640
(3S,4S,5S,6R)-2-[(2R,3R,4S,5S)-3,5-dihydroxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 122421215
(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 102375326
(2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121286096
2,5-dimethyl-3,6-bis(prop-2-ynoxy)-1,4-dioxane
CID 71323072
(2S,3R,4S,5R,6R)-2-[(3R,4R,5S,6S)-2,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91858037
(2S,3S,5R)-2-[(2S,4S,5R)-2-[(3S,4R,6R)-6-(aminomethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 90276848
(2R,3R,4S,5R,6R)-6-methyl-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2,4,5-triol
CID 91860100
(3R,4R,5R,6S)-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2,4,5-triol
CID 91848231

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 146169945) is (2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is C#CCO[C@@H]1OC(C)[C@H](O)C(O[C@@H]2OC(C)[C@H](O)C(O)C2O)C1O.
What is the InChIKey of (2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is VMHDCZAWULYQGS-ZANQEEQXSA-N. The full InChI is InChI=1S/C15H24O9/c1-4-5-21-14-12(20)13(9(17)7(3)22-14)24-15-11(19)10(18)8(16)6(2)23-15/h1,6-20H,5H2,2-3H3/t6?,7?,8-,9-,10?,11?,12?,13?,14+,15-/m0/s1.
What are the key properties of (2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 348.35 g/mol, XLogP of -2.68, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 146169945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).