3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid

C14H18O7S — CID 172880023

IUPAC3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid
SMILESCc1cc(OS(=O)(=O)O)cc2c1OC(C)(CCC(=O)O)CC2
InChIInChI=1S/C14H18O7S/c1-9-7-11(21-22(17,18)19)8-10-3-5-14(2,20-13(9)10)6-4-12(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18,19)
InChIKeyLUHSNVSFONCQQJ-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.13
Rot. Bonds5

About 3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid

3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid (PubChem CID 172880023) has the molecular formula C14H18O7S and a molecular weight of 330.36 g/mol. Its IUPAC name is 3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid
PubChem CID172880023
Molecular FormulaC14H18O7S
Molecular Weight330.36 g/mol
Exact Mass330.08
IUPAC Name3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid
SMILESCc1cc(OS(=O)(=O)O)cc2c1OC(C)(CCC(=O)O)CC2
InChIInChI=1S/C14H18O7S/c1-9-7-11(21-22(17,18)19)8-10-3-5-14(2,20-13(9)10)6-4-12(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18,19)
InChIKeyLUHSNVSFONCQQJ-UHFFFAOYSA-N
XLogP2.13
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid
CID 164614143
(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid
CID 164609879
4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid
CID 67350936
methyl 9-(6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6-dimethylnona-2,6-dienoate
CID 162893087
(2R)-6-[[(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]peroxy]-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene
CID 163185406
3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid
CID 102480301
(2S)-6-methoxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene
CID 163010876
[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate
CID 11600375
methyl 2-(6-chlorosulfonyl-2,8-dimethyl-3,4-dihydrochromen-2-yl)acetate
CID 142802203
[2,8-dimethyl-2-(4,8,11,12-tetramethyltridec-12-enyl)-3,4-dihydrochromen-6-yl] acetate
CID 162861566
[(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate
CID 164511032
[(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate
CID 24795935

Frequently Asked Questions

What is the IUPAC name of 3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid?
The IUPAC name of 3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid (CID 172880023) is 3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid.
What is the SMILES notation for 3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid?
The canonical SMILES for 3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid is Cc1cc(OS(=O)(=O)O)cc2c1OC(C)(CCC(=O)O)CC2.
What is the InChIKey of 3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid?
The InChIKey is LUHSNVSFONCQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7S/c1-9-7-11(21-22(17,18)19)8-10-3-5-14(2,20-13(9)10)6-4-12(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18,19).
What are the key properties of 3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid?
3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid has a molecular weight of 330.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid is sourced from PubChem (CID 172880023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).