(2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-2,4,6-trimethyl-5-octanoyloxyoxan-2-yl]-2-methylpropanoic acid

C20H36O7 — CID 170990578

IUPAC(2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-2,4,6-trimethyl-5-octanoyloxyoxan-2-yl]-2-methylpropanoic acid
SMILESCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@H](O)[C@@](C)([C@@H](O)[C@@H](C)C(=O)O)O[C@H]1C
InChIInChI=1S/C20H36O7/c1-6-7-8-9-10-11-15(21)26-16-12(2)17(22)20(5,27-14(16)4)18(23)13(3)19(24)25/h12-14,16-18,22-23H,6-11H2,1-5H3,(H,24,25)/t12-,13-,14+,16-,17+,18+,20+/m1/s1
InChIKeyJOYVGTMJUJHOSK-DZEWBDMWSA-N
MW388.50 g/mol
LogP2.51
Rot. Bonds10

About (2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-2,4,6-trimethyl-5-octanoyloxyoxan-2-yl]-2-methylpropanoic acid

(2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-2,4,6-trimethyl-5-octanoyloxyoxan-2-yl]-2-methylpropanoic acid (PubChem CID 170990578) has the molecular formula C20H36O7 and a molecular weight of 388.50 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-2,4,6-trimethyl-5-octanoyloxyoxan-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-2,4,6-trimethyl-5-octanoyloxyoxan-2-yl]-2-methylpropanoic acid
PubChem CID170990578
Molecular FormulaC20H36O7
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Name(2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-2,4,6-trimethyl-5-octanoyloxyoxan-2-yl]-2-methylpropanoic acid
SMILESCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@H](O)[C@@](C)([C@@H](O)[C@@H](C)C(=O)O)O[C@H]1C
InChIInChI=1S/C20H36O7/c1-6-7-8-9-10-11-15(21)26-16-12(2)17(22)20(5,27-14(16)4)18(23)13(3)19(24)25/h12-14,16-18,22-23H,6-11H2,1-5H3,(H,24,25)/t12-,13-,14+,16-,17+,18+,20+/m1/s1
InChIKeyJOYVGTMJUJHOSK-DZEWBDMWSA-N
XLogP2.51
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-2,4,6-trimethyl-5-octanoyloxyoxan-2-yl]-2-methylpropanoic acid?
The IUPAC name of (2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-2,4,6-trimethyl-5-octanoyloxyoxan-2-yl]-2-methylpropanoic acid (CID 170990578) is (2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-2,4,6-trimethyl-5-octanoyloxyoxan-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-2,4,6-trimethyl-5-octanoyloxyoxan-2-yl]-2-methylpropanoic acid?
The canonical SMILES for (2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-2,4,6-trimethyl-5-octanoyloxyoxan-2-yl]-2-methylpropanoic acid is CCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@H](O)[C@@](C)([C@@H](O)[C@@H](C)C(=O)O)O[C@H]1C.
What is the InChIKey of (2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-2,4,6-trimethyl-5-octanoyloxyoxan-2-yl]-2-methylpropanoic acid?
The InChIKey is JOYVGTMJUJHOSK-DZEWBDMWSA-N. The full InChI is InChI=1S/C20H36O7/c1-6-7-8-9-10-11-15(21)26-16-12(2)17(22)20(5,27-14(16)4)18(23)13(3)19(24)25/h12-14,16-18,22-23H,6-11H2,1-5H3,(H,24,25)/t12-,13-,14+,16-,17+,18+,20+/m1/s1.
What are the key properties of (2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-2,4,6-trimethyl-5-octanoyloxyoxan-2-yl]-2-methylpropanoic acid?
(2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-2,4,6-trimethyl-5-octanoyloxyoxan-2-yl]-2-methylpropanoic acid has a molecular weight of 388.50 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-2,4,6-trimethyl-5-octanoyloxyoxan-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 170990578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).