(4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one

C22H30O14 — CID 162876172

IUPAC(4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one
SMILESC[C@@H]1O[C@@H](OCC2=C[C@H]3OC(=O)C4=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]2[C@@H]43)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H30O14/c1-6-13(24)15(26)17(28)21(33-6)31-4-7-2-9-12-8(19(30)34-9)5-32-20(11(7)12)36-22-18(29)16(27)14(25)10(3-23)35-22/h2,5-6,9-18,20-29H,3-4H2,1H3/t6-,9+,10+,11+,12-,13-,14+,15+,16-,17+,18+,20-,21+,22-/m0/s1
InChIKeyIWBKXOJSWNANKL-LDHXZQNPSA-N
MW518.47 g/mol
LogP-4.01
Rot. Bonds6

About (4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one

(4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one (PubChem CID 162876172) has the molecular formula C22H30O14 and a molecular weight of 518.47 g/mol. Its IUPAC name is (4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one.

Molecular Properties

Compound Name(4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one
PubChem CID162876172
Molecular FormulaC22H30O14
Molecular Weight518.47 g/mol
Exact Mass518.16
IUPAC Name(4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one
SMILESC[C@@H]1O[C@@H](OCC2=C[C@H]3OC(=O)C4=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]2[C@@H]43)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H30O14/c1-6-13(24)15(26)17(28)21(33-6)31-4-7-2-9-12-8(19(30)34-9)5-32-20(11(7)12)36-22-18(29)16(27)14(25)10(3-23)35-22/h2,5-6,9-18,20-29H,3-4H2,1H3/t6-,9+,10+,11+,12-,13-,14+,15+,16-,17+,18+,20-,21+,22-/m0/s1
InChIKeyIWBKXOJSWNANKL-LDHXZQNPSA-N
XLogP-4.01
TPSA214.06 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 5-4.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4R,7S,8S,11S)-2-oxo-8-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate
CID 162975250
[(4R,7R,8S,11S)-2-oxo-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate
CID 125038693
[(7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 45359843
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162834295
[4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 163050216
[(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate
CID 176803256
6-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 72757252
(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 123922812
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate
CID 163036502
(1S,5S)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CID 101424433
methyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 138106590
(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CID 154497437

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one?
The IUPAC name of (4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one (CID 162876172) is (4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one.
What is the SMILES notation for (4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one?
The canonical SMILES for (4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one is C[C@@H]1O[C@@H](OCC2=C[C@H]3OC(=O)C4=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]2[C@@H]43)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one?
The InChIKey is IWBKXOJSWNANKL-LDHXZQNPSA-N. The full InChI is InChI=1S/C22H30O14/c1-6-13(24)15(26)17(28)21(33-6)31-4-7-2-9-12-8(19(30)34-9)5-32-20(11(7)12)36-22-18(29)16(27)14(25)10(3-23)35-22/h2,5-6,9-18,20-29H,3-4H2,1H3/t6-,9+,10+,11+,12-,13-,14+,15+,16-,17+,18+,20-,21+,22-/m0/s1.
What are the key properties of (4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one?
(4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one has a molecular weight of 518.47 g/mol, XLogP of -4.01, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one is sourced from PubChem (CID 162876172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).