7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid

C30H38O5S — CID 70418544

IUPAC7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
SMILESCCCCCCCCCc1ccc(C[C@](O)(CCC)Sc2ccc3c(=O)cc(C(=O)O)oc3c2)cc1
InChIInChI=1S/C30H38O5S/c1-3-5-6-7-8-9-10-11-22-12-14-23(15-13-22)21-30(34,18-4-2)36-24-16-17-25-26(31)20-28(29(32)33)35-27(25)19-24/h12-17,19-20,34H,3-11,18,21H2,1-2H3,(H,32,33)/t30-/m0/s1
InChIKeyLURQHXLLSFWYFY-PMERELPUSA-N
MW510.70 g/mol
LogP7.61
Rot. Bonds15

About 7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid

7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid (PubChem CID 70418544) has the molecular formula C30H38O5S and a molecular weight of 510.70 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
PubChem CID70418544
Molecular FormulaC30H38O5S
Molecular Weight510.70 g/mol
Exact Mass510.24
IUPAC Name7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
SMILESCCCCCCCCCc1ccc(C[C@](O)(CCC)Sc2ccc3c(=O)cc(C(=O)O)oc3c2)cc1
InChIInChI=1S/C30H38O5S/c1-3-5-6-7-8-9-10-11-22-12-14-23(15-13-22)21-30(34,18-4-2)36-24-16-17-25-26(31)20-28(29(32)33)35-27(25)19-24/h12-17,19-20,34H,3-11,18,21H2,1-2H3,(H,32,33)/t30-/m0/s1
InChIKeyLURQHXLLSFWYFY-PMERELPUSA-N
XLogP7.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
CID 70418362
methyl 7-[(2S)-4-chloro-2-hydroxy-1-(2-nonylphenyl)butan-2-yl]sulfanyl-4-oxochromene-2-carboxylate
CID 70420370
7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
CID 54203528
4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid
CID 69489926
2-(4-decylphenyl)sulfanylacetic acid
CID 139931899
methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate
CID 70418547
disodium;7-[6-carboxy-2-hydroxy-1-(4-nonylphenyl)hexyl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride
CID 173402116
7-decylchromen-4-one
CID 143676648
disodium;7-[(E)-7-carboxy-4-hydroxy-1-(4-octylphenyl)hept-1-en-3-yl]sulfanyl-4-oxo-8-propylchromene-2-carboxylic acid;hydride
CID 173402197
5-pentadecylfuran-2-carboxylic acid
CID 177129672
5-hexylfuran-2-carboxylic acid
CID 86015959
4-(4-dodecylphenyl)benzoic acid
CID 3092136

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?
The IUPAC name of 7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid (CID 70418544) is 7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid is CCCCCCCCCc1ccc(C[C@](O)(CCC)Sc2ccc3c(=O)cc(C(=O)O)oc3c2)cc1.
What is the InChIKey of 7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?
The InChIKey is LURQHXLLSFWYFY-PMERELPUSA-N. The full InChI is InChI=1S/C30H38O5S/c1-3-5-6-7-8-9-10-11-22-12-14-23(15-13-22)21-30(34,18-4-2)36-24-16-17-25-26(31)20-28(29(32)33)35-27(25)19-24/h12-17,19-20,34H,3-11,18,21H2,1-2H3,(H,32,33)/t30-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?
7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid has a molecular weight of 510.70 g/mol, XLogP of 7.61, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 70418544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).