(2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one

C20H28O8 — CID 23260007

IUPAC(2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one
SMILESCc1cc2c(c(C)c1CCO)C(=O)[C@@H](C)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H28O8/c1-8-6-12-14(9(2)11(8)4-5-21)15(23)10(3)19(12)28-20-18(26)17(25)16(24)13(7-22)27-20/h6,10,13,16-22,24-26H,4-5,7H2,1-3H3/t10-,13-,16-,17+,18-,19+,20+/m1/s1
InChIKeyGTPYMQNYDRMGEN-ZBVSVKGWSA-N
MW396.44 g/mol
LogP-0.47
Rot. Bonds5

About (2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one

(2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one (PubChem CID 23260007) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is (2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one
PubChem CID23260007
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name(2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one
SMILESCc1cc2c(c(C)c1CCO)C(=O)[C@@H](C)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H28O8/c1-8-6-12-14(9(2)11(8)4-5-21)15(23)10(3)19(12)28-20-18(26)17(25)16(24)13(7-22)27-20/h6,10,13,16-22,24-26H,4-5,7H2,1-3H3/t10-,13-,16-,17+,18-,19+,20+/m1/s1
InChIKeyGTPYMQNYDRMGEN-ZBVSVKGWSA-N
XLogP-0.47
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one?
The IUPAC name of (2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one (CID 23260007) is (2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one?
The canonical SMILES for (2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one is Cc1cc2c(c(C)c1CCO)C(=O)[C@@H](C)[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one?
The InChIKey is GTPYMQNYDRMGEN-ZBVSVKGWSA-N. The full InChI is InChI=1S/C20H28O8/c1-8-6-12-14(9(2)11(8)4-5-21)15(23)10(3)19(12)28-20-18(26)17(25)16(24)13(7-22)27-20/h6,10,13,16-22,24-26H,4-5,7H2,1-3H3/t10-,13-,16-,17+,18-,19+,20+/m1/s1.
What are the key properties of (2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one?
(2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one has a molecular weight of 396.44 g/mol, XLogP of -0.47, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 23260007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).