8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol

C17H30O10 — CID 155158026

IUPAC8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol
SMILESCC(C)C1OC(CO)C(OC2(C)OC3C(O)C(O)C(CO)OC32)C(O)C1O
InChIInChI=1S/C17H30O10/c1-6(2)13-11(22)12(23)14(8(5-19)24-13)26-17(3)16-15(27-17)10(21)9(20)7(4-18)25-16/h6-16,18-23H,4-5H2,1-3H3
InChIKeyAIMZAFSHIXBBRA-UHFFFAOYSA-N
MW394.42 g/mol
LogP-2.89
Rot. Bonds5

About 8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol

8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol (PubChem CID 155158026) has the molecular formula C17H30O10 and a molecular weight of 394.42 g/mol. Its IUPAC name is 8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol.

Molecular Properties

Compound Name8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol
PubChem CID155158026
Molecular FormulaC17H30O10
Molecular Weight394.42 g/mol
Exact Mass394.18
IUPAC Name8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol
SMILESCC(C)C1OC(CO)C(OC2(C)OC3C(O)C(O)C(CO)OC32)C(O)C1O
InChIInChI=1S/C17H30O10/c1-6(2)13-11(22)12(23)14(8(5-19)24-13)26-17(3)16-15(27-17)10(21)9(20)7(4-18)25-16/h6-16,18-23H,4-5H2,1-3H3
InChIKeyAIMZAFSHIXBBRA-UHFFFAOYSA-N
XLogP-2.89
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.42
LogP ≤ 5-2.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol with MolForge

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Related Compounds

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
5-ethoxy-6-(hydroxymethyl)-2-propan-2-yloxane-3,4-diol
CID 134379068
(3R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,4,5-tetrol;(3S,4S,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;methane
CID 160866518
(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 138667541
(3R,4R,5S,6R)-2-butan-2-yl-6-(hydroxymethyl)-5-pentan-3-yloxyoxane-3,4-diol
CID 137470121
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]propanoic acid
CID 134518075
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-propan-2-yloxy-6-sulfanyloxane-3,4-diol
CID 87069861
2-ethyl-6-propan-2-yloxane-3,4,5-triol
CID 71288921
2-butan-2-yl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 77486705
(3S,4R,6S)-6-[(3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-5-methyl-6-propan-2-yloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 90335931
5-(hydroxymethyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6,7-diol
CID 138640825
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118148506

Frequently Asked Questions

What is the IUPAC name of 8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol?
The IUPAC name of 8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol (CID 155158026) is 8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol.
What is the SMILES notation for 8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol?
The canonical SMILES for 8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol is CC(C)C1OC(CO)C(OC2(C)OC3C(O)C(O)C(CO)OC32)C(O)C1O.
What is the InChIKey of 8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol?
The InChIKey is AIMZAFSHIXBBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O10/c1-6(2)13-11(22)12(23)14(8(5-19)24-13)26-17(3)16-15(27-17)10(21)9(20)7(4-18)25-16/h6-16,18-23H,4-5H2,1-3H3.
What are the key properties of 8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol?
8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol has a molecular weight of 394.42 g/mol, XLogP of -2.89, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,5-dihydroxy-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl]oxy-3-(hydroxymethyl)-8-methyl-2,7-dioxabicyclo[4.2.0]octane-4,5-diol is sourced from PubChem (CID 155158026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).