[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate

C15H28O6 — CID 123554699

IUPAC[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC1OC(CO)CC(O)C1O
InChIInChI=1S/C15H28O6/c1-3-5-10(6-4-2)15(19)20-9-13-14(18)12(17)7-11(8-16)21-13/h10-14,16-18H,3-9H2,1-2H3
InChIKeyKIQXQFFDCVEGLD-UHFFFAOYSA-N
MW304.38 g/mol
LogP0.62
Rot. Bonds8

About [3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate

[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate (PubChem CID 123554699) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is [3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate.

Molecular Properties

Compound Name[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate
PubChem CID123554699
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC1OC(CO)CC(O)C1O
InChIInChI=1S/C15H28O6/c1-3-5-10(6-4-2)15(19)20-9-13-14(18)12(17)7-11(8-16)21-13/h10-14,16-18H,3-9H2,1-2H3
InChIKeyKIQXQFFDCVEGLD-UHFFFAOYSA-N
XLogP0.62
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dihydroxy-6-propyloxan-2-yl)methyl acetate
CID 166756181
[3-hydroxy-6-methoxy-4-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate
CID 146706328
[4-hydroxy-6-(hydroxyamino)-3-(2-propylpentanoyloxy)oxan-2-yl]methyl 2-propylpentanoate
CID 166943800
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 58422948
[(2R,3R,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 70946424
2-(hydroxymethyl)-6-pentyloxane-3,4-diol
CID 91192531
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl 2-methylpropanoate
CID 44538748
2-[(2S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,N-diethylacetamide
CID 142342560
(3S,4S,6S)-2-amino-6-(hydroxymethyl)oxane-3,4-diol
CID 89318035
(2R,3R,4R)-2-(hydroxymethyl)-6-(2-methylbutyl)oxane-3,4-diol;2,2,2-trifluoroacetamide
CID 178016939
(2S,3S,4S,6R)-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 93090180
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane
CID 142383371

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate?
The IUPAC name of [3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate (CID 123554699) is [3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate.
What is the SMILES notation for [3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate?
The canonical SMILES for [3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate is CCCC(CCC)C(=O)OCC1OC(CO)CC(O)C1O.
What is the InChIKey of [3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate?
The InChIKey is KIQXQFFDCVEGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6/c1-3-5-10(6-4-2)15(19)20-9-13-14(18)12(17)7-11(8-16)21-13/h10-14,16-18H,3-9H2,1-2H3.
What are the key properties of [3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate?
[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate has a molecular weight of 304.38 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-propylpentanoate is sourced from PubChem (CID 123554699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).