2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid

C21H38O9 — CID 46844792

IUPAC2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid
SMILESCC[C@@H](O)C[C@@H]1C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)C(C)(C)[C@H](CC(=O)O)O1
InChIInChI=1S/C21H38O9/c1-7-12(22)8-13-9-15(21(2,3)16(29-13)10-17(23)24)30-20-19(27-6)18(26-5)14(25-4)11-28-20/h12-16,18-20,22H,7-11H2,1-6H3,(H,23,24)/t12-,13-,14-,15+,16+,18+,19-,20+/m1/s1
InChIKeySRAWVPGTVVXJSC-FCOMTRKTSA-N
MW434.53 g/mol
LogP1.59
Rot. Bonds10

About 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid

2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid (PubChem CID 46844792) has the molecular formula C21H38O9 and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid
PubChem CID46844792
Molecular FormulaC21H38O9
Molecular Weight434.53 g/mol
Exact Mass434.25
IUPAC Name2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid
SMILESCC[C@@H](O)C[C@@H]1C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)C(C)(C)[C@H](CC(=O)O)O1
InChIInChI=1S/C21H38O9/c1-7-12(22)8-13-9-15(21(2,3)16(29-13)10-17(23)24)30-20-19(27-6)18(26-5)14(25-4)11-28-20/h12-16,18-20,22H,7-11H2,1-6H3,(H,23,24)/t12-,13-,14-,15+,16+,18+,19-,20+/m1/s1
InChIKeySRAWVPGTVVXJSC-FCOMTRKTSA-N
XLogP1.59
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid with MolForge

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Related Compounds

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[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid (CID 46844792) is 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid is CC[C@@H](O)C[C@@H]1C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)C(C)(C)[C@H](CC(=O)O)O1.
What is the InChIKey of 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid?
The InChIKey is SRAWVPGTVVXJSC-FCOMTRKTSA-N. The full InChI is InChI=1S/C21H38O9/c1-7-12(22)8-13-9-15(21(2,3)16(29-13)10-17(23)24)30-20-19(27-6)18(26-5)14(25-4)11-28-20/h12-16,18-20,22H,7-11H2,1-6H3,(H,23,24)/t12-,13-,14-,15+,16+,18+,19-,20+/m1/s1.
What are the key properties of 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid?
2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid has a molecular weight of 434.53 g/mol, XLogP of 1.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,6R)-6-[(2R)-2-hydroxybutyl]-3,3-dimethyl-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]acetic acid is sourced from PubChem (CID 46844792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).