(2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid

C20H28O11 — CID 154493295

IUPAC(2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid
SMILESCO[C@]1(Cc2ccccc2)[C@@H](O)[C@H](O)[C@@H](CO)O[C@]1(O)[C@@H]1O[C@H](C(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H28O11/c1-29-19(8-10-5-3-2-4-6-10)16(25)14(24)13(9-21)31-20(19,28)17-12(23)7-11(22)15(30-17)18(26)27/h2-6,11-17,21-25,28H,7-9H2,1H3,(H,26,27)/t11-,12+,13+,14+,15-,16-,17+,19+,20+/m0/s1
InChIKeyDOURYZIQDXKVSN-UZMKANNYSA-N
MW444.43 g/mol
LogP-2.62
Rot. Bonds6

About (2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid

(2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 154493295) has the molecular formula C20H28O11 and a molecular weight of 444.43 g/mol. Its IUPAC name is (2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid
PubChem CID154493295
Molecular FormulaC20H28O11
Molecular Weight444.43 g/mol
Exact Mass444.16
IUPAC Name(2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid
SMILESCO[C@]1(Cc2ccccc2)[C@@H](O)[C@H](O)[C@@H](CO)O[C@]1(O)[C@@H]1O[C@H](C(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C20H28O11/c1-29-19(8-10-5-3-2-4-6-10)16(25)14(24)13(9-21)31-20(19,28)17-12(23)7-11(22)15(30-17)18(26)27/h2-6,11-17,21-25,28H,7-9H2,1H3,(H,26,27)/t11-,12+,13+,14+,15-,16-,17+,19+,20+/m0/s1
InChIKeyDOURYZIQDXKVSN-UZMKANNYSA-N
XLogP-2.62
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 5-2.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid (CID 154493295) is (2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid is CO[C@]1(Cc2ccccc2)[C@@H](O)[C@H](O)[C@@H](CO)O[C@]1(O)[C@@H]1O[C@H](C(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of (2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is DOURYZIQDXKVSN-UZMKANNYSA-N. The full InChI is InChI=1S/C20H28O11/c1-29-19(8-10-5-3-2-4-6-10)16(25)14(24)13(9-21)31-20(19,28)17-12(23)7-11(22)15(30-17)18(26)27/h2-6,11-17,21-25,28H,7-9H2,1H3,(H,26,27)/t11-,12+,13+,14+,15-,16-,17+,19+,20+/m0/s1.
What are the key properties of (2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid?
(2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 444.43 g/mol, XLogP of -2.62, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6R)-6-[(2R,3R,4S,5S,6R)-3-benzyl-2,4,5-trihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-3,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 154493295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).