1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one

C15H26O14 — CID 141072864

IUPAC1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one
SMILESO=C(C(O)CO)C1(OC2(CO)OC(CO)C(O)C2O)OC(CO)C(O)C(O)C1O
InChIInChI=1S/C15H26O14/c16-1-5(20)11(24)15(13(26)10(23)8(21)6(2-17)28-15)29-14(4-19)12(25)9(22)7(3-18)27-14/h5-10,12-13,16-23,25-26H,1-4H2
InChIKeyHCGQXSFZYQKVLB-UHFFFAOYSA-N
MW430.36 g/mol
LogP-7.10
Rot. Bonds8

About 1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one

1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one (PubChem CID 141072864) has the molecular formula C15H26O14 and a molecular weight of 430.36 g/mol. Its IUPAC name is 1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one.

Molecular Properties

Compound Name1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one
PubChem CID141072864
Molecular FormulaC15H26O14
Molecular Weight430.36 g/mol
Exact Mass430.13
IUPAC Name1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one
SMILESO=C(C(O)CO)C1(OC2(CO)OC(CO)C(O)C2O)OC(CO)C(O)C(O)C1O
InChIInChI=1S/C15H26O14/c16-1-5(20)11(24)15(13(26)10(23)8(21)6(2-17)28-15)29-14(4-19)12(25)9(22)7(3-18)27-14/h5-10,12-13,16-23,25-26H,1-4H2
InChIKeyHCGQXSFZYQKVLB-UHFFFAOYSA-N
XLogP-7.10
TPSA247.06 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500430.36
LogP ≤ 5-7.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze 1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one with MolForge

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Related Compounds

(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 121362213
1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one
CID 141169670
(2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 142629046
(3S,4R,5R)-1-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one
CID 67559198
[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] (E,4R,5S)-2,3,4,5,6-pentahydroxyhex-2-enoate
CID 54741820
bis((2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 70470362
(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 141160396
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)-2-propan-2-yloxyoxolane-3,4-diol
CID 124638273
3-[(2R,3S,4S,5R,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-3-hydroxy-2-methylpropanoic acid
CID 141229028
2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170923599
(3R,4S,5R,6R)-2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6326101
(3S,4R,5R,6S)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 156614239

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one?
The IUPAC name of 1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one (CID 141072864) is 1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one.
What is the SMILES notation for 1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one?
The canonical SMILES for 1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one is O=C(C(O)CO)C1(OC2(CO)OC(CO)C(O)C2O)OC(CO)C(O)C(O)C1O.
What is the InChIKey of 1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one?
The InChIKey is HCGQXSFZYQKVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O14/c16-1-5(20)11(24)15(13(26)10(23)8(21)6(2-17)28-15)29-14(4-19)12(25)9(22)7(3-18)27-14/h5-10,12-13,16-23,25-26H,1-4H2.
What are the key properties of 1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one?
1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one has a molecular weight of 430.36 g/mol, XLogP of -7.10, 8 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydroxypropan-1-one is sourced from PubChem (CID 141072864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).