(4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid

C20H32O19 — CID 91849927

IUPAC(4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid

SMILESO=C(O)[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@@H]([C@H](O)CO)OC(O)(C(=O)O)C[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

InChIInChI=1S/C20H32O19/c21-2-5(23)14-13(4(22)1-20(34,39-14)19(32)33)37-18-12(29)8(25)7(24)6(36-18)3-35-17-11(28)9(26)10(27)15(38-17)16(30)31/h4-15,17-18,21-29,34H,1-3H2,(H,30,31)(H,32,33)/t4-,5-,6-,7-,8+,9+,10-,11-,12+,13-,14-,15+,17+,18-,20?/m1/s1

InChIKeySESKTGGPDCQHGO-JAJUANHCSA-N

MW576.46 g/mol

LogP-7.64

Rot. Bonds9

About (4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid

(4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 91849927) has the molecular formula C20H32O19 and a molecular weight of 576.46 g/mol. Its IUPAC name is (4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name	(4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID	91849927
Molecular Formula	C20H32O19
Molecular Weight	576.46 g/mol
Exact Mass	576.15
IUPAC Name	(4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILES	O=C(O)[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@@H]([C@H](O)CO)OC(O)(C(=O)O)C[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChI	InChI=1S/C20H32O19/c21-2-5(23)14-13(4(22)1-20(34,39-14)19(32)33)37-18-12(29)8(25)7(24)6(36-18)3-35-17-11(28)9(26)10(27)15(38-17)16(30)31/h4-15,17-18,21-29,34H,1-3H2,(H,30,31)(H,32,33)/t4-,5-,6-,7-,8+,9+,10-,11-,12+,13-,14-,15+,17+,18-,20?/m1/s1
InChIKey	SESKTGGPDCQHGO-JAJUANHCSA-N
XLogP	-7.64
TPSA	323.05 Å²
H-Bond Donors	12
H-Bond Acceptors	17
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.46
LogP ≤ 5	-7.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid (CID 91849927) is (4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@@H]([C@H](O)CO)OC(O)(C(=O)O)C[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is SESKTGGPDCQHGO-JAJUANHCSA-N. The full InChI is InChI=1S/C20H32O19/c21-2-5(23)14-13(4(22)1-20(34,39-14)19(32)33)37-18-12(29)8(25)7(24)6(36-18)3-35-17-11(28)9(26)10(27)15(38-17)16(30)31/h4-15,17-18,21-29,34H,1-3H2,(H,30,31)(H,32,33)/t4-,5-,6-,7-,8+,9+,10-,11-,12+,13-,14-,15+,17+,18-,20?/m1/s1.

What are the key properties of (4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid?

(4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 576.46 g/mol, XLogP of -7.64, 9 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91849927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).