7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid

C31H40O5S — CID 70418362

IUPAC7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
SMILESCCCCCCCCCc1cccc(C[C@@](O)(CCCC)Sc2ccc3c(=O)cc(C(=O)O)oc3c2)c1
InChIInChI=1S/C31H40O5S/c1-3-5-7-8-9-10-11-13-23-14-12-15-24(19-23)22-31(35,18-6-4-2)37-25-16-17-26-27(32)21-29(30(33)34)36-28(26)20-25/h12,14-17,19-21,35H,3-11,13,18,22H2,1-2H3,(H,33,34)/t31-/m1/s1
InChIKeyUTQJXEYGTSAFJI-WJOKGBTCSA-N
MW524.72 g/mol
LogP8.00
Rot. Bonds16

About 7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid

7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid (PubChem CID 70418362) has the molecular formula C31H40O5S and a molecular weight of 524.72 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
PubChem CID70418362
Molecular FormulaC31H40O5S
Molecular Weight524.72 g/mol
Exact Mass524.26
IUPAC Name7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
SMILESCCCCCCCCCc1cccc(C[C@@](O)(CCCC)Sc2ccc3c(=O)cc(C(=O)O)oc3c2)c1
InChIInChI=1S/C31H40O5S/c1-3-5-7-8-9-10-11-13-23-14-12-15-24(19-23)22-31(35,18-6-4-2)37-25-16-17-26-27(32)21-29(30(33)34)36-28(26)20-25/h12,14-17,19-21,35H,3-11,13,18,22H2,1-2H3,(H,33,34)/t31-/m1/s1
InChIKeyUTQJXEYGTSAFJI-WJOKGBTCSA-N
XLogP8.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.72
LogP ≤ 58.00
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-[(2S)-2-hydroxy-1-(4-nonylphenyl)pentan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
CID 70418544
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
1,3-di(tetradecyl)benzene
CID 91053224
3-docosylaniline
CID 139654071
N-(2,2-dimethylundecyl)-N-octyl-4-oxochromene-2-carboxamide
CID 151190765
7-decylchromen-4-one
CID 143676648
methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate
CID 70418547
1-benzyl-3-pentadecylbenzene
CID 173121378
3-pentylaniline
CID 19911390
acetic acid;1-fluoro-3-pentylbenzene;guanidine
CID 174775989
pentyl 4-oxochromene-2-carboxylate
CID 141077364

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?
The IUPAC name of 7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid (CID 70418362) is 7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid is CCCCCCCCCc1cccc(C[C@@](O)(CCCC)Sc2ccc3c(=O)cc(C(=O)O)oc3c2)c1.
What is the InChIKey of 7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?
The InChIKey is UTQJXEYGTSAFJI-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H40O5S/c1-3-5-7-8-9-10-11-13-23-14-12-15-24(19-23)22-31(35,18-6-4-2)37-25-16-17-26-27(32)21-29(30(33)34)36-28(26)20-25/h12,14-17,19-21,35H,3-11,13,18,22H2,1-2H3,(H,33,34)/t31-/m1/s1.
What are the key properties of 7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid?
7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid has a molecular weight of 524.72 g/mol, XLogP of 8.00, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-hydroxy-1-(3-nonylphenyl)hexan-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 70418362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).