(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid

C14H24O13 — CID 91852318

About (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid

(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid (PubChem CID 91852318) has the molecular formula C14H24O13 and a molecular weight of 400.33 g/mol. Its IUPAC name is (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
• PubChem CID: 91852318
• Molecular Formula: C14H24O13
• Molecular Weight: 400.33 g/mol
• Exact Mass: 400.12
• IUPAC Name: (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
• SMILES: O=C(O)[C@]1(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
• InChI: InChI=1S/C14H24O13/c15-2-5(17)11-7(18)4(16)1-14(27-11,13(23)24)25-3-6-8(19)9(20)10(21)12(22)26-6/h4-12,15-22H,1-3H2,(H,23,24)/t4-,5-,6-,7-,8-,9+,10-,11-,12+,14+/m1/s1
• InChIKey: ARHJAVHDUJTTOD-QETPBKCGSA-N
• XLogP: -5.55
• TPSA: 226.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	400.33
LogP ≤ 5	-5.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid (CID 91852318) is (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid is O=C(O)[C@]1(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1.

What is the InChIKey of (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid?

The InChIKey is ARHJAVHDUJTTOD-QETPBKCGSA-N. The full InChI is InChI=1S/C14H24O13/c15-2-5(17)11-7(18)4(16)1-14(27-11,13(23)24)25-3-6-8(19)9(20)10(21)12(22)26-6/h4-12,15-22H,1-3H2,(H,23,24)/t4-,5-,6-,7-,8-,9+,10-,11-,12+,14+/m1/s1.

What are the key properties of (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid?

(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid has a molecular weight of 400.33 g/mol, XLogP of -5.55, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 91852318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).