2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol

C18H34O12 — CID 72683307

IUPAC2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol
SMILESCC(C)C(O)(CO)CCOC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
InChIInChI=1S/C18H34O12/c1-9(2)17(25,6-19)3-4-27-15-13(23)12(22)11(21)10(30-15)5-28-16-14(24)18(26,7-20)8-29-16/h9-16,19-26H,3-8H2,1-2H3
InChIKeyMHJYRHBCBPGGHL-UHFFFAOYSA-N
MW442.46 g/mol
LogP-3.96
Rot. Bonds10

About 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol (PubChem CID 72683307) has the molecular formula C18H34O12 and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol
PubChem CID72683307
Molecular FormulaC18H34O12
Molecular Weight442.46 g/mol
Exact Mass442.21
IUPAC Name2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol
SMILESCC(C)C(O)(CO)CCOC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
InChIInChI=1S/C18H34O12/c1-9(2)17(25,6-19)3-4-27-15-13(23)12(22)11(21)10(30-15)5-28-16-14(24)18(26,7-20)8-29-16/h9-16,19-26H,3-8H2,1-2H3
InChIKeyMHJYRHBCBPGGHL-UHFFFAOYSA-N
XLogP-3.96
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500442.46
LogP ≤ 5-3.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]oxane-3,4,5-triol
CID 38358315
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 637312
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 101252067
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-methylpent-3-enoxy)oxane-3,4,5-triol
CID 10596789
2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methylbutanenitrile
CID 75528793
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(4-methoxyphenyl)methoxy]oxane-3,4,5-triol
CID 102287979
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol
CID 102143059
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxane-3,4,5-triol
CID 162881618
2-[(3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile
CID 90658336
2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile
CID 162929855
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol
CID 14805258
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol
CID 162981609

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol?
The IUPAC name of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol (CID 72683307) is 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol is CC(C)C(O)(CO)CCOC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O.
What is the InChIKey of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol?
The InChIKey is MHJYRHBCBPGGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O12/c1-9(2)17(25,6-19)3-4-27-15-13(23)12(22)11(21)10(30-15)5-28-16-14(24)18(26,7-20)8-29-16/h9-16,19-26H,3-8H2,1-2H3.
What are the key properties of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol?
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol has a molecular weight of 442.46 g/mol, XLogP of -3.96, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[3-hydroxy-3-(hydroxymethyl)-4-methylpentoxy]oxane-3,4,5-triol is sourced from PubChem (CID 72683307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).