(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]oxane-2-carboxylic acid

C25H48O9 — CID 139589422

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]oxane-2-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCCOC[C@@H](O)CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H48O9/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-32-16-19(26)17-33-25-22(29)20(27)21(28)23(34-25)24(30)31/h18-23,25-29H,3-17H2,1-2H3,(H,30,31)/t19-,20+,21+,22-,23+,25+/m1/s1
InChIKeyWNSDEWQMHTVIDX-INFXZXEZSA-N
MW492.65 g/mol
LogP2.61
Rot. Bonds20

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]oxane-2-carboxylic acid (PubChem CID 139589422) has the molecular formula C25H48O9 and a molecular weight of 492.65 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]oxane-2-carboxylic acid
PubChem CID139589422
Molecular FormulaC25H48O9
Molecular Weight492.65 g/mol
Exact Mass492.33
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]oxane-2-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCCOC[C@@H](O)CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H48O9/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-32-16-19(26)17-33-25-22(29)20(27)21(28)23(34-25)24(30)31/h18-23,25-29H,3-17H2,1-2H3,(H,30,31)/t19-,20+,21+,22-,23+,25+/m1/s1
InChIKeyWNSDEWQMHTVIDX-INFXZXEZSA-N
XLogP2.61
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]oxane-2-carboxylic acid (CID 139589422) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]oxane-2-carboxylic acid is CC(C)CCCCCCCCCCCCCOC[C@@H](O)CO[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]oxane-2-carboxylic acid?
The InChIKey is WNSDEWQMHTVIDX-INFXZXEZSA-N. The full InChI is InChI=1S/C25H48O9/c1-18(2)14-12-10-8-6-4-3-5-7-9-11-13-15-32-16-19(26)17-33-25-22(29)20(27)21(28)23(34-25)24(30)31/h18-23,25-29H,3-17H2,1-2H3,(H,30,31)/t19-,20+,21+,22-,23+,25+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]oxane-2-carboxylic acid has a molecular weight of 492.65 g/mol, XLogP of 2.61, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(14-methylpentadecoxy)propoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 139589422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).