6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde

C60H96O12S2Si2 — CID 159395540

IUPAC6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde
SMILESCCC(=O)c1c(O)cc(C(C)CCCO[Si](C)(C)C(C)(C)C)oc1=O.CCCCCCc1ccc(C(O)C(C)C(=O)c2c(O)cc(C(C)CCCO[Si](C)(C)C(C)(C)C)oc2=O)s1.CCCCCCc1ccc(C=O)s1
InChIInChI=1S/C30H48O6SSi.C19H32O5Si.C11H16OS/c1-9-10-11-12-15-22-16-17-25(37-22)27(32)21(3)28(33)26-23(31)19-24(36-29(26)34)20(2)14-13-18-35-38(7,8)30(4,5)6;1-8-14(20)17-15(21)12-16(24-18(17)22)13(2)10-9-11-23-25(6,7)19(3,4)5;1-2-3-4-5-6-10-7-8-11(9-12)13-10/h16-17,19-21,27,31-32H,9-15,18H2,1-8H3;12-13,21H,8-11H2,1-7H3;7-9H,2-6H2,1H3
InChIKeyLMQWUTBTMVKOBE-UHFFFAOYSA-N
MW1129.72 g/mol
LogP16.51
Rot. Bonds29

About 6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde

6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde (PubChem CID 159395540) has the molecular formula C60H96O12S2Si2 and a molecular weight of 1129.72 g/mol. Its IUPAC name is 6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde
PubChem CID159395540
Molecular FormulaC60H96O12S2Si2
Molecular Weight1129.72 g/mol
Exact Mass1128.59
IUPAC Name6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde
SMILESCCC(=O)c1c(O)cc(C(C)CCCO[Si](C)(C)C(C)(C)C)oc1=O.CCCCCCc1ccc(C(O)C(C)C(=O)c2c(O)cc(C(C)CCCO[Si](C)(C)C(C)(C)C)oc2=O)s1.CCCCCCc1ccc(C=O)s1
InChIInChI=1S/C30H48O6SSi.C19H32O5Si.C11H16OS/c1-9-10-11-12-15-22-16-17-25(37-22)27(32)21(3)28(33)26-23(31)19-24(36-29(26)34)20(2)14-13-18-35-38(7,8)30(4,5)6;1-8-14(20)17-15(21)12-16(24-18(17)22)13(2)10-9-11-23-25(6,7)19(3,4)5;1-2-3-4-5-6-10-7-8-11(9-12)13-10/h16-17,19-21,27,31-32H,9-15,18H2,1-8H3;12-13,21H,8-11H2,1-7H3;7-9H,2-6H2,1H3
InChIKeyLMQWUTBTMVKOBE-UHFFFAOYSA-N
XLogP16.51
TPSA190.78 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.72
LogP ≤ 516.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde?
The IUPAC name of 6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde (CID 159395540) is 6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde.
What is the SMILES notation for 6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde?
The canonical SMILES for 6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde is CCC(=O)c1c(O)cc(C(C)CCCO[Si](C)(C)C(C)(C)C)oc1=O.CCCCCCc1ccc(C(O)C(C)C(=O)c2c(O)cc(C(C)CCCO[Si](C)(C)C(C)(C)C)oc2=O)s1.CCCCCCc1ccc(C=O)s1.
What is the InChIKey of 6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde?
The InChIKey is LMQWUTBTMVKOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O6SSi.C19H32O5Si.C11H16OS/c1-9-10-11-12-15-22-16-17-25(37-22)27(32)21(3)28(33)26-23(31)19-24(36-29(26)34)20(2)14-13-18-35-38(7,8)30(4,5)6;1-8-14(20)17-15(21)12-16(24-18(17)22)13(2)10-9-11-23-25(6,7)19(3,4)5;1-2-3-4-5-6-10-7-8-11(9-12)13-10/h16-17,19-21,27,31-32H,9-15,18H2,1-8H3;12-13,21H,8-11H2,1-7H3;7-9H,2-6H2,1H3.
What are the key properties of 6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde?
6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde has a molecular weight of 1129.72 g/mol, XLogP of 16.51, 29 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-3-[3-(5-hexylthiophen-2-yl)-3-hydroxy-2-methylpropanoyl]-4-hydroxypyran-2-one;6-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-4-hydroxy-3-propanoylpyran-2-one;5-hexylthiophene-2-carbaldehyde is sourced from PubChem (CID 159395540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).