[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate

C17H30O6 — CID 129219687

IUPAC[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1COC[C@@H](OC(=O)CCCCC)C1O
InChIInChI=1S/C17H30O6/c1-3-5-7-9-15(18)22-13-11-21-12-14(17(13)20)23-16(19)10-8-6-4-2/h13-14,17,20H,3-12H2,1-2H3/t13-,14+,17?
InChIKeyJBILDFRCUNDEFU-VMZNBEPHSA-N
MW330.42 g/mol
LogP2.36
Rot. Bonds10

About [(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate

[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate (PubChem CID 129219687) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is [(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate.

Molecular Properties

Compound Name[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate
PubChem CID129219687
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1COC[C@@H](OC(=O)CCCCC)C1O
InChIInChI=1S/C17H30O6/c1-3-5-7-9-15(18)22-13-11-21-12-14(17(13)20)23-16(19)10-8-6-4-2/h13-14,17,20H,3-12H2,1-2H3/t13-,14+,17?
InChIKeyJBILDFRCUNDEFU-VMZNBEPHSA-N
XLogP2.36
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
oxetan-3-yl pentanoate
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[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
[(4S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] octanoate
CID 59971088
cyclopropyl decanoate
CID 154321154
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
(2-methoxycyclohexyl) hexanoate
CID 78887524
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
CID 143843117

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate?
The IUPAC name of [(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate (CID 129219687) is [(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate.
What is the SMILES notation for [(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate?
The canonical SMILES for [(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate is CCCCCC(=O)O[C@H]1COC[C@@H](OC(=O)CCCCC)C1O.
What is the InChIKey of [(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate?
The InChIKey is JBILDFRCUNDEFU-VMZNBEPHSA-N. The full InChI is InChI=1S/C17H30O6/c1-3-5-7-9-15(18)22-13-11-21-12-14(17(13)20)23-16(19)10-8-6-4-2/h13-14,17,20H,3-12H2,1-2H3/t13-,14+,17?.
What are the key properties of [(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate?
[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate has a molecular weight of 330.42 g/mol, XLogP of 2.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate is sourced from PubChem (CID 129219687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).