2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C15H22O10 — CID 24728702

IUPAC2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(OC2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)C(O)C(O)C1O
InChIInChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6?,7-,8+,9?,10?,11?,12+,13?,14?,15-/m1/s1
InChIKeyLHDWRKICQLTVDL-DVFXRUFWSA-N
MW362.33 g/mol
LogP-3.59
Rot. Bonds4

About 2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 24728702) has the molecular formula C15H22O10 and a molecular weight of 362.33 g/mol. Its IUPAC name is 2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID24728702
Molecular FormulaC15H22O10
Molecular Weight362.33 g/mol
Exact Mass362.12
IUPAC Name2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(OC2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)C(O)C(O)C1O
InChIInChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6?,7-,8+,9?,10?,11?,12+,13?,14?,15-/m1/s1
InChIKeyLHDWRKICQLTVDL-DVFXRUFWSA-N
XLogP-3.59
TPSA161.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.33
LogP ≤ 5-3.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4R,5R,6S)-2-[[(1S,2S,4S,5R,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124833177
(3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24721256
(2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-2,5-dihydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 88590582
[(1R,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl benzoate
CID 162989067
(1S,4aR,5S,6S,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5,6,7-triol
CID 162909842
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2R,4R,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 163193952
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 162931333
[(1S,2S,4R,5S,6S,10R)-2-(hydroxymethyl)-10-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate
CID 98512282
[(1S,2R,4S,5R,6R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate
CID 124708577
[3,4,5-trihydroxy-6-[[(1S,2S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 154828294
ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate
CID 117065327
ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate
CID 172897888

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 24728702) is 2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(OC2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)C(O)C(O)C1O.
What is the InChIKey of 2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LHDWRKICQLTVDL-DVFXRUFWSA-N. The full InChI is InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6?,7-,8+,9?,10?,11?,12+,13?,14?,15-/m1/s1.
What are the key properties of 2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 362.33 g/mol, XLogP of -3.59, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S,4S,5S,6R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 24728702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).