(2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H26O11 — CID 54586746

IUPAC(2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCO[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@H]2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O3)[C@@H]1O
InChIInChI=1S/C16H26O11/c1-23-12-5-2-7-24-4-16(22,13(12)21)8(5)14(26-7)27-15-11(20)10(19)9(18)6(3-17)25-15/h5-15,17-22H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1
InChIKeyPQSWEAAJVJWACO-AOXRJVLFSA-N
MW394.37 g/mol
LogP-3.74
Rot. Bonds4

About (2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 54586746) has the molecular formula C16H26O11 and a molecular weight of 394.37 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID54586746
Molecular FormulaC16H26O11
Molecular Weight394.37 g/mol
Exact Mass394.15
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCO[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@H]2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O3)[C@@H]1O
InChIInChI=1S/C16H26O11/c1-23-12-5-2-7-24-4-16(22,13(12)21)8(5)14(26-7)27-15-11(20)10(19)9(18)6(3-17)25-15/h5-15,17-22H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1
InChIKeyPQSWEAAJVJWACO-AOXRJVLFSA-N
XLogP-3.74
TPSA167.53 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500394.37
LogP ≤ 5-3.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 54586746) is (2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CO[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@H]2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O3)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PQSWEAAJVJWACO-AOXRJVLFSA-N. The full InChI is InChI=1S/C16H26O11/c1-23-12-5-2-7-24-4-16(22,13(12)21)8(5)14(26-7)27-15-11(20)10(19)9(18)6(3-17)25-15/h5-15,17-22H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 394.37 g/mol, XLogP of -3.74, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[(1R,4R,5R,6S,7R,8S,9S)-4,5-dihydroxy-6-methoxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 54586746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).