4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid

C26H28O4 — CID 21150004

IUPAC4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid
SMILESCC1(C)CC[C@H](O[C@@H]2CCCCO2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C26H28O4/c1-26(2)15-14-23(30-24-5-3-4-16-29-24)21-17-19(10-13-22(21)26)7-6-18-8-11-20(12-9-18)25(27)28/h8-13,17,23-24H,3-5,14-16H2,1-2H3,(H,27,28)/t23-,24+/m0/s1
InChIKeyAPJRJNDYTRLRDM-BJKOFHAPSA-N
MW404.51 g/mol
LogP5.44
Rot. Bonds3

About 4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid

4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid (PubChem CID 21150004) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid
PubChem CID21150004
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid
SMILESCC1(C)CC[C@H](O[C@@H]2CCCCO2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C26H28O4/c1-26(2)15-14-23(30-24-5-3-4-16-29-24)21-17-19(10-13-22(21)26)7-6-18-8-11-20(12-9-18)25(27)28/h8-13,17,23-24H,3-5,14-16H2,1-2H3,(H,27,28)/t23-,24+/m0/s1
InChIKeyAPJRJNDYTRLRDM-BJKOFHAPSA-N
XLogP5.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid (CID 21150004) is 4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid is CC1(C)CC[C@H](O[C@@H]2CCCCO2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid?
The InChIKey is APJRJNDYTRLRDM-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H28O4/c1-26(2)15-14-23(30-24-5-3-4-16-29-24)21-17-19(10-13-22(21)26)7-6-18-8-11-20(12-9-18)25(27)28/h8-13,17,23-24H,3-5,14-16H2,1-2H3,(H,27,28)/t23-,24+/m0/s1.
What are the key properties of 4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid?
4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid has a molecular weight of 404.51 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid is sourced from PubChem (CID 21150004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).