3-[7-hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid

C28H52O7S — CID 134597307

IUPAC3-[7-hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid
SMILESCCC(C)(C)OC(=O)CCCC(C)(C)C(C)(C)OC(=O)C(CCCSCCC(=O)O)CCC(C)(C)O
InChIInChI=1S/C28H52O7S/c1-10-27(6,7)34-23(31)14-11-17-25(2,3)28(8,9)35-24(32)21(15-18-26(4,5)33)13-12-19-36-20-16-22(29)30/h21,33H,10-20H2,1-9H3,(H,29,30)
InChIKeyDAQIPRNUKKGHFW-UHFFFAOYSA-N
MW532.78 g/mol
LogP6.39
Rot. Bonds19

About 3-[7-hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid

3-[7-hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid (PubChem CID 134597307) has the molecular formula C28H52O7S and a molecular weight of 532.78 g/mol. Its IUPAC name is 3-[7-hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[7-hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid
PubChem CID134597307
Molecular FormulaC28H52O7S
Molecular Weight532.78 g/mol
Exact Mass532.34
IUPAC Name3-[7-hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid
SMILESCCC(C)(C)OC(=O)CCCC(C)(C)C(C)(C)OC(=O)C(CCCSCCC(=O)O)CCC(C)(C)O
InChIInChI=1S/C28H52O7S/c1-10-27(6,7)34-23(31)14-11-17-25(2,3)28(8,9)35-24(32)21(15-18-26(4,5)33)13-12-19-36-20-16-22(29)30/h21,33H,10-20H2,1-9H3,(H,29,30)
InChIKeyDAQIPRNUKKGHFW-UHFFFAOYSA-N
XLogP6.39
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.78
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid?
The IUPAC name of 3-[7-hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid (CID 134597307) is 3-[7-hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[7-hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[7-hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid is CCC(C)(C)OC(=O)CCCC(C)(C)C(C)(C)OC(=O)C(CCCSCCC(=O)O)CCC(C)(C)O.
What is the InChIKey of 3-[7-hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid?
The InChIKey is DAQIPRNUKKGHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O7S/c1-10-27(6,7)34-23(31)14-11-17-25(2,3)28(8,9)35-24(32)21(15-18-26(4,5)33)13-12-19-36-20-16-22(29)30/h21,33H,10-20H2,1-9H3,(H,29,30).
What are the key properties of 3-[7-hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid?
3-[7-hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid has a molecular weight of 532.78 g/mol, XLogP of 6.39, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-hydroxy-7-methyl-4-[2,3,3-trimethyl-7-(2-methylbutan-2-yloxy)-7-oxoheptan-2-yl]oxycarbonyloctyl]sulfanylpropanoic acid is sourced from PubChem (CID 134597307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).