(2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one

C16H30O11 — CID 91150760

IUPAC(2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one
SMILESCC(C)(C)C(O)[C@H](O)C(=O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1O)[C@H](O)CO
InChIInChI=1S/C16H30O11/c1-16(2,3)14(25)11(23)10(22)13(6(19)4-17)27-15-12(24)9(21)8(20)7(5-18)26-15/h6-9,11-15,17-21,23-25H,4-5H2,1-3H3/t6-,7-,8+,9+,11-,12?,13-,14?,15+/m1/s1
InChIKeyMSIZIRSRWPULFU-RCSRMJAQSA-N
MW398.41 g/mol
LogP-4.14
Rot. Bonds8

About (2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one

(2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one (PubChem CID 91150760) has the molecular formula C16H30O11 and a molecular weight of 398.41 g/mol. Its IUPAC name is (2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one.

Molecular Properties

Compound Name(2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one
PubChem CID91150760
Molecular FormulaC16H30O11
Molecular Weight398.41 g/mol
Exact Mass398.18
IUPAC Name(2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one
SMILESCC(C)(C)C(O)[C@H](O)C(=O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1O)[C@H](O)CO
InChIInChI=1S/C16H30O11/c1-16(2,3)14(25)11(23)10(22)13(6(19)4-17)27-15-12(24)9(21)8(20)7(5-18)26-15/h6-9,11-15,17-21,23-25H,4-5H2,1-3H3/t6-,7-,8+,9+,11-,12?,13-,14?,15+/m1/s1
InChIKeyMSIZIRSRWPULFU-RCSRMJAQSA-N
XLogP-4.14
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500398.41
LogP ≤ 5-4.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one?
The IUPAC name of (2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one (CID 91150760) is (2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one.
What is the SMILES notation for (2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one?
The canonical SMILES for (2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one is CC(C)(C)C(O)[C@H](O)C(=O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1O)[C@H](O)CO.
What is the InChIKey of (2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one?
The InChIKey is MSIZIRSRWPULFU-RCSRMJAQSA-N. The full InChI is InChI=1S/C16H30O11/c1-16(2,3)14(25)11(23)10(22)13(6(19)4-17)27-15-12(24)9(21)8(20)7(5-18)26-15/h6-9,11-15,17-21,23-25H,4-5H2,1-3H3/t6-,7-,8+,9+,11-,12?,13-,14?,15+/m1/s1.
What are the key properties of (2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one?
(2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one has a molecular weight of 398.41 g/mol, XLogP of -4.14, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one is sourced from PubChem (CID 91150760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).