[(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate

C21H34O12 — CID 54720435

IUPAC[(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OC(C)[C@H](O)C1OC(=O)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O
InChIInChI=1S/C21H34O12/c1-4-6-10(7-5-2)19(28)30-9(3)12(23)17-16(27)18(20(29)32-17)33-21-15(26)14(25)13(24)11(8-22)31-21/h9-15,17,21-27H,4-8H2,1-3H3/t9?,11-,12+,13-,14+,15-,17?,21?/m1/s1
InChIKeyRSVZZTSJNFSNFL-GTLTUYTOSA-N
MW478.49 g/mol
LogP-0.99
Rot. Bonds11

About [(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate

[(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate (PubChem CID 54720435) has the molecular formula C21H34O12 and a molecular weight of 478.49 g/mol. Its IUPAC name is [(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate.

Molecular Properties

Compound Name[(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate
PubChem CID54720435
Molecular FormulaC21H34O12
Molecular Weight478.49 g/mol
Exact Mass478.21
IUPAC Name[(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OC(C)[C@H](O)C1OC(=O)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O
InChIInChI=1S/C21H34O12/c1-4-6-10(7-5-2)19(28)30-9(3)12(23)17-16(27)18(20(29)32-17)33-21-15(26)14(25)13(24)11(8-22)31-21/h9-15,17,21-27H,4-8H2,1-3H3/t9?,11-,12+,13-,14+,15-,17?,21?/m1/s1
InChIKeyRSVZZTSJNFSNFL-GTLTUYTOSA-N
XLogP-0.99
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500478.49
LogP ≤ 5-0.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze [(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 54713602
2-(1,2-dihydroxyethyl)-3-hydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 70821427
[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate
CID 160794463
[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate
CID 54735595
(2R)-2-[(1S)-2-hexadecoxy-1-hydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 177460180
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxypentanoate
CID 69182637
(2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 46898601
potassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-3-olate
CID 142364364
[(2R,3S,4S,5R)-6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 68999439
[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
CID 58429895
pentan-2-yl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 22880324
propan-2-yl 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54131228

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate?
The IUPAC name of [(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate (CID 54720435) is [(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate.
What is the SMILES notation for [(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate?
The canonical SMILES for [(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate is CCCC(CCC)C(=O)OC(C)[C@H](O)C1OC(=O)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O.
What is the InChIKey of [(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate?
The InChIKey is RSVZZTSJNFSNFL-GTLTUYTOSA-N. The full InChI is InChI=1S/C21H34O12/c1-4-6-10(7-5-2)19(28)30-9(3)12(23)17-16(27)18(20(29)32-17)33-21-15(26)14(25)13(24)11(8-22)31-21/h9-15,17,21-27H,4-8H2,1-3H3/t9?,11-,12+,13-,14+,15-,17?,21?/m1/s1.
What are the key properties of [(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate?
[(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate has a molecular weight of 478.49 g/mol, XLogP of -0.99, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-hydroxy-1-[3-hydroxy-5-oxo-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]propan-2-yl] 2-propylpentanoate is sourced from PubChem (CID 54720435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).