11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-2-pentylundecanoic acid

C33H48O5 — CID 59110006

IUPAC11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-2-pentylundecanoic acid
SMILESCCCCCC(C)(CCCCCCCCC[C@@H]1c2ccc(O)cc2OC[C@]1(C)c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C33H48O5/c1-4-5-12-21-32(2,31(36)37)22-13-10-8-6-7-9-11-14-29-28-20-19-27(35)23-30(28)38-24-33(29,3)25-15-17-26(34)18-16-25/h15-20,23,29,34-35H,4-14,21-22,24H2,1-3H3,(H,36,37)/t29-,32?,33-/m1/s1
InChIKeyRGXVBRWYWPSUDS-MZHWSLLFSA-N
MW524.74 g/mol
LogP8.71
Rot. Bonds16

About 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-2-pentylundecanoic acid

11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-2-pentylundecanoic acid (PubChem CID 59110006) has the molecular formula C33H48O5 and a molecular weight of 524.74 g/mol. Its IUPAC name is 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-2-pentylundecanoic acid.

Molecular Properties

Compound Name11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-2-pentylundecanoic acid
PubChem CID59110006
Molecular FormulaC33H48O5
Molecular Weight524.74 g/mol
Exact Mass524.35
IUPAC Name11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-2-pentylundecanoic acid
SMILESCCCCCC(C)(CCCCCCCCC[C@@H]1c2ccc(O)cc2OC[C@]1(C)c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C33H48O5/c1-4-5-12-21-32(2,31(36)37)22-13-10-8-6-7-9-11-14-29-28-20-19-27(35)23-30(28)38-24-33(29,3)25-15-17-26(34)18-16-25/h15-20,23,29,34-35H,4-14,21-22,24H2,1-3H3,(H,36,37)/t29-,32?,33-/m1/s1
InChIKeyRGXVBRWYWPSUDS-MZHWSLLFSA-N
XLogP8.71
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 58.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-pentyldecanoic acid
CID 23537843
2-ethyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid
CID 22033114
2-[3-butylsulfinylpropyl-[5-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]pentyl]amino]acetic acid
CID 58666078
4-[10-(1-butyldiaziridin-3-yl)decyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
CID 22033435
3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
CID 22033075
(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol
CID 59110071
3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol
CID 22033278
4,4,5,5,5-pentafluoro-N-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide
CID 22033233
1-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyliminomethyl]-3-(4,4,5,5,5-pentafluoropentylamino)urea
CID 152768709
(3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
CID 158161997
(4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
CID 58666042
N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride
CID 142638053

Frequently Asked Questions

What is the IUPAC name of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-2-pentylundecanoic acid?
The IUPAC name of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-2-pentylundecanoic acid (CID 59110006) is 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-2-pentylundecanoic acid.
What is the SMILES notation for 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-2-pentylundecanoic acid?
The canonical SMILES for 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-2-pentylundecanoic acid is CCCCCC(C)(CCCCCCCCC[C@@H]1c2ccc(O)cc2OC[C@]1(C)c1ccc(O)cc1)C(=O)O.
What is the InChIKey of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-2-pentylundecanoic acid?
The InChIKey is RGXVBRWYWPSUDS-MZHWSLLFSA-N. The full InChI is InChI=1S/C33H48O5/c1-4-5-12-21-32(2,31(36)37)22-13-10-8-6-7-9-11-14-29-28-20-19-27(35)23-30(28)38-24-33(29,3)25-15-17-26(34)18-16-25/h15-20,23,29,34-35H,4-14,21-22,24H2,1-3H3,(H,36,37)/t29-,32?,33-/m1/s1.
What are the key properties of 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-2-pentylundecanoic acid?
11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-2-pentylundecanoic acid has a molecular weight of 524.74 g/mol, XLogP of 8.71, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-methyl-2-pentylundecanoic acid is sourced from PubChem (CID 59110006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).