4-[4-[[(1R,2S)-2-(4-acetyl-3-hydroxy-2-propan-2-ylphenoxy)-1-hydroxycyclohexyl]methylsulfanyl]phenyl]-4-oxobutanoic acid

C28H34O7S — CID 54051557

IUPAC4-[4-[[(1R,2S)-2-(4-acetyl-3-hydroxy-2-propan-2-ylphenoxy)-1-hydroxycyclohexyl]methylsulfanyl]phenyl]-4-oxobutanoic acid
SMILESCC(=O)c1ccc(O[C@H]2CCCC[C@]2(O)CSc2ccc(C(=O)CCC(=O)O)cc2)c(C(C)C)c1O
InChIInChI=1S/C28H34O7S/c1-17(2)26-23(13-11-21(18(3)29)27(26)33)35-24-6-4-5-15-28(24,34)16-36-20-9-7-19(8-10-20)22(30)12-14-25(31)32/h7-11,13,17,24,33-34H,4-6,12,14-16H2,1-3H3,(H,31,32)/t24-,28-/m0/s1
InChIKeyLTFMSRMHVPNTRK-CUBQBAPOSA-N
MW514.64 g/mol
LogP5.61
Rot. Bonds11

About 4-[4-[[(1R,2S)-2-(4-acetyl-3-hydroxy-2-propan-2-ylphenoxy)-1-hydroxycyclohexyl]methylsulfanyl]phenyl]-4-oxobutanoic acid

4-[4-[[(1R,2S)-2-(4-acetyl-3-hydroxy-2-propan-2-ylphenoxy)-1-hydroxycyclohexyl]methylsulfanyl]phenyl]-4-oxobutanoic acid (PubChem CID 54051557) has the molecular formula C28H34O7S and a molecular weight of 514.64 g/mol. Its IUPAC name is 4-[4-[[(1R,2S)-2-(4-acetyl-3-hydroxy-2-propan-2-ylphenoxy)-1-hydroxycyclohexyl]methylsulfanyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[[(1R,2S)-2-(4-acetyl-3-hydroxy-2-propan-2-ylphenoxy)-1-hydroxycyclohexyl]methylsulfanyl]phenyl]-4-oxobutanoic acid
PubChem CID54051557
Molecular FormulaC28H34O7S
Molecular Weight514.64 g/mol
Exact Mass514.20
IUPAC Name4-[4-[[(1R,2S)-2-(4-acetyl-3-hydroxy-2-propan-2-ylphenoxy)-1-hydroxycyclohexyl]methylsulfanyl]phenyl]-4-oxobutanoic acid
SMILESCC(=O)c1ccc(O[C@H]2CCCC[C@]2(O)CSc2ccc(C(=O)CCC(=O)O)cc2)c(C(C)C)c1O
InChIInChI=1S/C28H34O7S/c1-17(2)26-23(13-11-21(18(3)29)27(26)33)35-24-6-4-5-15-28(24,34)16-36-20-9-7-19(8-10-20)22(30)12-14-25(31)32/h7-11,13,17,24,33-34H,4-6,12,14-16H2,1-3H3,(H,31,32)/t24-,28-/m0/s1
InChIKeyLTFMSRMHVPNTRK-CUBQBAPOSA-N
XLogP5.61
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R,2S)-2-(4-acetyl-3-hydroxy-2-propan-2-ylphenoxy)-1-hydroxycyclohexyl]methylsulfanyl]phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[[(1R,2S)-2-(4-acetyl-3-hydroxy-2-propan-2-ylphenoxy)-1-hydroxycyclohexyl]methylsulfanyl]phenyl]-4-oxobutanoic acid (CID 54051557) is 4-[4-[[(1R,2S)-2-(4-acetyl-3-hydroxy-2-propan-2-ylphenoxy)-1-hydroxycyclohexyl]methylsulfanyl]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[[(1R,2S)-2-(4-acetyl-3-hydroxy-2-propan-2-ylphenoxy)-1-hydroxycyclohexyl]methylsulfanyl]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[[(1R,2S)-2-(4-acetyl-3-hydroxy-2-propan-2-ylphenoxy)-1-hydroxycyclohexyl]methylsulfanyl]phenyl]-4-oxobutanoic acid is CC(=O)c1ccc(O[C@H]2CCCC[C@]2(O)CSc2ccc(C(=O)CCC(=O)O)cc2)c(C(C)C)c1O.
What is the InChIKey of 4-[4-[[(1R,2S)-2-(4-acetyl-3-hydroxy-2-propan-2-ylphenoxy)-1-hydroxycyclohexyl]methylsulfanyl]phenyl]-4-oxobutanoic acid?
The InChIKey is LTFMSRMHVPNTRK-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H34O7S/c1-17(2)26-23(13-11-21(18(3)29)27(26)33)35-24-6-4-5-15-28(24,34)16-36-20-9-7-19(8-10-20)22(30)12-14-25(31)32/h7-11,13,17,24,33-34H,4-6,12,14-16H2,1-3H3,(H,31,32)/t24-,28-/m0/s1.
What are the key properties of 4-[4-[[(1R,2S)-2-(4-acetyl-3-hydroxy-2-propan-2-ylphenoxy)-1-hydroxycyclohexyl]methylsulfanyl]phenyl]-4-oxobutanoic acid?
4-[4-[[(1R,2S)-2-(4-acetyl-3-hydroxy-2-propan-2-ylphenoxy)-1-hydroxycyclohexyl]methylsulfanyl]phenyl]-4-oxobutanoic acid has a molecular weight of 514.64 g/mol, XLogP of 5.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R,2S)-2-(4-acetyl-3-hydroxy-2-propan-2-ylphenoxy)-1-hydroxycyclohexyl]methylsulfanyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 54051557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).