2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C15H22O10 — CID 14414192

IUPAC2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1(O)C2OC2C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12
InChIInChI=1S/C15H22O10/c1-14(20)9-13(22-3-2-15(9,21)11-10(14)24-11)25-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3
InChIKeyQLPYUGJILSEKQD-UHFFFAOYSA-N
MW362.33 g/mol
LogP-3.45
Rot. Bonds3

About 2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 14414192) has the molecular formula C15H22O10 and a molecular weight of 362.33 g/mol. Its IUPAC name is 2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID14414192
Molecular FormulaC15H22O10
Molecular Weight362.33 g/mol
Exact Mass362.12
IUPAC Name2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1(O)C2OC2C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12
InChIInChI=1S/C15H22O10/c1-14(20)9-13(22-3-2-15(9,21)11-10(14)24-11)25-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3
InChIKeyQLPYUGJILSEKQD-UHFFFAOYSA-N
XLogP-3.45
TPSA161.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.33
LogP ≤ 5-3.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,4aS,5R,6S,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,6,7-tetrol
CID 10667455
[(1S,4aR,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
CID 162894616
(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1S,2R,4S,6R,10S)-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxane-3,4,5-triol
CID 162987713
(2R,3S,4R,5R,6S)-2-[[(1S,4aS,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162921638
(2S,3S,4S,5S,6R)-2-[[(1S,2S,4S,5R,6R,10S)-5-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163103971
[(1S,4aR,5R,7aR)-4a,5-dihydroxy-1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl acetate
CID 163031627
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 14414192) is 2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1(O)C2OC2C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12.
What is the InChIKey of 2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QLPYUGJILSEKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O10/c1-14(20)9-13(22-3-2-15(9,21)11-10(14)24-11)25-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3.
What are the key properties of 2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 362.33 g/mol, XLogP of -3.45, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dihydroxy-5-methyl-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 14414192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).