(1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one

C16H24O9 — CID 11439812

IUPAC(1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
SMILESC[C@H]1C[C@@H]2OC(=O)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC[C@H]1[C@@H]32
InChIInChI=1S/C16H24O9/c1-5-2-7-9-6(5)4-22-15(10(9)14(21)23-7)25-16-13(20)12(19)11(18)8(3-17)24-16/h5-13,15-20H,2-4H2,1H3/t5-,6+,7-,8+,9+,10+,11+,12-,13+,15+,16-/m0/s1
InChIKeyQJSYMXRNPXIUJH-GCVHNHJPSA-N
MW360.36 g/mol
LogP-2.03
Rot. Bonds3

About (1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one

(1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one (PubChem CID 11439812) has the molecular formula C16H24O9 and a molecular weight of 360.36 g/mol. Its IUPAC name is (1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one.

Molecular Properties

Compound Name(1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
PubChem CID11439812
Molecular FormulaC16H24O9
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name(1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
SMILESC[C@H]1C[C@@H]2OC(=O)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC[C@H]1[C@@H]32
InChIInChI=1S/C16H24O9/c1-5-2-7-9-6(5)4-22-15(10(9)14(21)23-7)25-16-13(20)12(19)11(18)8(3-17)24-16/h5-13,15-20H,2-4H2,1H3/t5-,6+,7-,8+,9+,10+,11+,12-,13+,15+,16-/m0/s1
InChIKeyQJSYMXRNPXIUJH-GCVHNHJPSA-N
XLogP-2.03
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one?
The IUPAC name of (1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one (CID 11439812) is (1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one.
What is the SMILES notation for (1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one?
The canonical SMILES for (1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one is C[C@H]1C[C@@H]2OC(=O)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC[C@H]1[C@@H]32.
What is the InChIKey of (1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one?
The InChIKey is QJSYMXRNPXIUJH-GCVHNHJPSA-N. The full InChI is InChI=1S/C16H24O9/c1-5-2-7-9-6(5)4-22-15(10(9)14(21)23-7)25-16-13(20)12(19)11(18)8(3-17)24-16/h5-13,15-20H,2-4H2,1H3/t5-,6+,7-,8+,9+,10+,11+,12-,13+,15+,16-/m0/s1.
What are the key properties of (1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one?
(1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one has a molecular weight of 360.36 g/mol, XLogP of -2.03, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,7R,10R,11S)-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one is sourced from PubChem (CID 11439812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).