[2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate

C18H32O16 — CID 172645884

IUPAC[2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
SMILESO=C(OC(C(O)CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)(CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H32O16/c19-1-5(23)14(15-12(28)10(26)8(24)6(2-20)32-15)34-17(30)18(31,4-22)16-13(29)11(27)9(25)7(3-21)33-16/h5-16,19-29,31H,1-4H2/t5?,6-,7-,8-,9-,10+,11+,12-,13-,14?,15?,16?,18?/m1/s1
InChIKeyRFDNBGOIARECQG-KHFGQFDSSA-N
MW504.44 g/mol
LogP-8.34
Rot. Bonds9

About [2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate

[2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate (PubChem CID 172645884) has the molecular formula C18H32O16 and a molecular weight of 504.44 g/mol. Its IUPAC name is [2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate.

Molecular Properties

Compound Name[2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
PubChem CID172645884
Molecular FormulaC18H32O16
Molecular Weight504.44 g/mol
Exact Mass504.17
IUPAC Name[2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
SMILESO=C(OC(C(O)CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)(CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H32O16/c19-1-5(23)14(15-12(28)10(26)8(24)6(2-20)32-15)34-17(30)18(31,4-22)16-13(29)11(27)9(25)7(3-21)33-16/h5-16,19-29,31H,1-4H2/t5?,6-,7-,8-,9-,10+,11+,12-,13-,14?,15?,16?,18?/m1/s1
InChIKeyRFDNBGOIARECQG-KHFGQFDSSA-N
XLogP-8.34
TPSA287.52 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 5-8.34
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze [2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate with MolForge

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Related Compounds

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[(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (4S)-4-hydroxyoctanoate
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CID 122781
3,6-bis(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,4-dioxane-2,5-dione
CID 129628330
(2R)-4-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-2-hydroxy-2-methyl-4-oxobutanoic acid
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CID 44288167
[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-[(2R,4R,5R,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3S,4S,6R)-3,4-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S,3S)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
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CID 73069984
6-Deoxy-8,17-dihydroxyerythronolide B
CID 139588485

Frequently Asked Questions

What is the IUPAC name of [2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate?
The IUPAC name of [2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate (CID 172645884) is [2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate.
What is the SMILES notation for [2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate?
The canonical SMILES for [2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate is O=C(OC(C(O)CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)(CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate?
The InChIKey is RFDNBGOIARECQG-KHFGQFDSSA-N. The full InChI is InChI=1S/C18H32O16/c19-1-5(23)14(15-12(28)10(26)8(24)6(2-20)32-15)34-17(30)18(31,4-22)16-13(29)11(27)9(25)7(3-21)33-16/h5-16,19-29,31H,1-4H2/t5?,6-,7-,8-,9-,10+,11+,12-,13-,14?,15?,16?,18?/m1/s1.
What are the key properties of [2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate?
[2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate has a molecular weight of 504.44 g/mol, XLogP of -8.34, 9 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dihydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl] 2,3-dihydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate is sourced from PubChem (CID 172645884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).