[4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate

C22H38O7 — CID 162770812

IUPAC[4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate
SMILESCCCC(=O)OC1C(C)OC(C(C)(C)C)C(OC(=O)CCC)C1OC(=O)CCC
InChIInChI=1S/C22H38O7/c1-8-11-15(23)27-18-14(4)26-21(22(5,6)7)20(29-17(25)13-10-3)19(18)28-16(24)12-9-2/h14,18-21H,8-13H2,1-7H3
InChIKeySBKRQMRVLMWMCW-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.96
Rot. Bonds9

About [4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate

[4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate (PubChem CID 162770812) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is [4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate.

Molecular Properties

Compound Name[4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate
PubChem CID162770812
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name[4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate
SMILESCCCC(=O)OC1C(C)OC(C(C)(C)C)C(OC(=O)CCC)C1OC(=O)CCC
InChIInChI=1S/C22H38O7/c1-8-11-15(23)27-18-14(4)26-21(22(5,6)7)20(29-17(25)13-10-3)19(18)28-16(24)12-9-2/h14,18-21H,8-13H2,1-7H3
InChIKeySBKRQMRVLMWMCW-UHFFFAOYSA-N
XLogP3.96
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid
CID 156573028
(2S)-2-[(3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]butanoic acid
CID 172839368
2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid
CID 146662904
dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide
CID 146629272
[(2S,3R,4R,5S)-2-methyl-4,5,6-tri(propanoyloxy)oxan-3-yl] propanoate
CID 137357329
[(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate
CID 87872743
oxan-2-yl butanoate
CID 14932559
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[chloro(difluoro)methyl]-2-methyloxan-3-yl] acetate
CID 91145140
tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate
CID 146662785
2-[(2S,3S,4R,5R,6S)-4,5-di(butanoyloxy)-3-(1-hydroxybutoxy)-6-methyloxan-2-yl]oxybenzoic acid
CID 153373232
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-tert-butyloxan-2-yl]methyl acetate
CID 147386079

Frequently Asked Questions

What is the IUPAC name of [4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate?
The IUPAC name of [4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate (CID 162770812) is [4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate.
What is the SMILES notation for [4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate?
The canonical SMILES for [4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate is CCCC(=O)OC1C(C)OC(C(C)(C)C)C(OC(=O)CCC)C1OC(=O)CCC.
What is the InChIKey of [4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate?
The InChIKey is SBKRQMRVLMWMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7/c1-8-11-15(23)27-18-14(4)26-21(22(5,6)7)20(29-17(25)13-10-3)19(18)28-16(24)12-9-2/h14,18-21H,8-13H2,1-7H3.
What are the key properties of [4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate?
[4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate has a molecular weight of 414.54 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-di(butanoyloxy)-6-tert-butyl-2-methyloxan-3-yl] butanoate is sourced from PubChem (CID 162770812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).