1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one

C15H26O11 — CID 70658823

IUPAC1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one
SMILESCC(=O)CC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C15H26O11/c1-5(18)2-6-9(19)12(22)14(8(4-17)24-6)26-15-13(23)11(21)10(20)7(3-16)25-15/h6-17,19-23H,2-4H2,1H3
InChIKeyCZPVHXTZZCIQGE-UHFFFAOYSA-N
MW382.36 g/mol
LogP-4.37
Rot. Bonds6

About 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one

1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one (PubChem CID 70658823) has the molecular formula C15H26O11 and a molecular weight of 382.36 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one
PubChem CID70658823
Molecular FormulaC15H26O11
Molecular Weight382.36 g/mol
Exact Mass382.15
IUPAC Name1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one
SMILESCC(=O)CC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C15H26O11/c1-5(18)2-6-9(19)12(22)14(8(4-17)24-6)26-15-13(23)11(21)10(20)7(3-16)25-15/h6-17,19-23H,2-4H2,1H3
InChIKeyCZPVHXTZZCIQGE-UHFFFAOYSA-N
XLogP-4.37
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500382.36
LogP ≤ 5-4.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[(3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]propan-2-one
CID 149329186
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10462067
acetic acid;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 162312820
acetic acid;2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 21287822
2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-methylacetamide
CID 134517729
1-bromo-3-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one
CID 158193269
(2R,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71132378
(2R,3R,4S,5S,6R)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59360925
(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124789581
(2S,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 93233211
(2R,3S,4S,5S,6R)-2-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102602594
(2R,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69030583

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one?
The IUPAC name of 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one (CID 70658823) is 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one?
The canonical SMILES for 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one is CC(=O)CC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.
What is the InChIKey of 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one?
The InChIKey is CZPVHXTZZCIQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O11/c1-5(18)2-6-9(19)12(22)14(8(4-17)24-6)26-15-13(23)11(21)10(20)7(3-16)25-15/h6-17,19-23H,2-4H2,1H3.
What are the key properties of 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one?
1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one has a molecular weight of 382.36 g/mol, XLogP of -4.37, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one is sourced from PubChem (CID 70658823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).