(2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid

C15H28O13 — CID 163193995

IUPAC(2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid
SMILESC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H](OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C15H28O13/c1-4(16)8(18)11(21)9(19)5(17)2-6(14(24)25)27-3-7-10(20)12(22)13(23)15(26)28-7/h4-13,15-23,26H,2-3H2,1H3,(H,24,25)/t4-,5+,6+,7-,8+,9+,10-,11-,12+,13-,15-/m1/s1
InChIKeyKCRYZEAQGJXOJA-GELVDJTCSA-N
MW416.38 g/mol
LogP-5.53
Rot. Bonds10

About (2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid

(2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid (PubChem CID 163193995) has the molecular formula C15H28O13 and a molecular weight of 416.38 g/mol. Its IUPAC name is (2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid.

Molecular Properties

Compound Name(2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid
PubChem CID163193995
Molecular FormulaC15H28O13
Molecular Weight416.38 g/mol
Exact Mass416.15
IUPAC Name(2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid
SMILESC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H](OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C15H28O13/c1-4(16)8(18)11(21)9(19)5(17)2-6(14(24)25)27-3-7-10(20)12(22)13(23)15(26)28-7/h4-13,15-23,26H,2-3H2,1H3,(H,24,25)/t4-,5+,6+,7-,8+,9+,10-,11-,12+,13-,15-/m1/s1
InChIKeyKCRYZEAQGJXOJA-GELVDJTCSA-N
XLogP-5.53
TPSA237.83 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500416.38
LogP ≤ 5-5.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-(pentan-2-yloxymethyl)oxane-2,3,4,5-tetrol
CID 166946963
methyl [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10331746
methyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10399290
(3S,5S)-3-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(1S,2R,3S,4R)-1,2,3,4-tetrahydroxypentyl]oxolan-2-one
CID 101205503
(2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol
CID 86278245
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
CID 173368353
(2S,3S,4S,5S,6R)-6-(methoxymethyl)oxane-2,3,4,5-tetrol
CID 26176683
1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one
CID 59046447
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-1,3-bis(3,4,5-trihydroxyphenyl)propane-1,3-dione
CID 141227340
(2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol
CID 68514720
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate
CID 10805778

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid?
The IUPAC name of (2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid (CID 163193995) is (2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid.
What is the SMILES notation for (2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid?
The canonical SMILES for (2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid is C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H](OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of (2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid?
The InChIKey is KCRYZEAQGJXOJA-GELVDJTCSA-N. The full InChI is InChI=1S/C15H28O13/c1-4(16)8(18)11(21)9(19)5(17)2-6(14(24)25)27-3-7-10(20)12(22)13(23)15(26)28-7/h4-13,15-23,26H,2-3H2,1H3,(H,24,25)/t4-,5+,6+,7-,8+,9+,10-,11-,12+,13-,15-/m1/s1.
What are the key properties of (2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid?
(2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid has a molecular weight of 416.38 g/mol, XLogP of -5.53, 10 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid is sourced from PubChem (CID 163193995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).