2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C23H34O3 — CID 177378684

IUPAC2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc2c(c1C(OC(C)(C)C)C(=O)O)C1(CCC2)CCC(C)CC1
InChIInChI=1S/C23H34O3/c1-15-10-13-23(14-11-15)12-6-7-17-9-8-16(2)18(19(17)23)20(21(24)25)26-22(3,4)5/h8-9,15,20H,6-7,10-14H2,1-5H3,(H,24,25)
InChIKeyNVYMTDDCTDWZNQ-UHFFFAOYSA-N
MW358.52 g/mol
LogP5.72
Rot. Bonds3

About 2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 177378684) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID177378684
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc2c(c1C(OC(C)(C)C)C(=O)O)C1(CCC2)CCC(C)CC1
InChIInChI=1S/C23H34O3/c1-15-10-13-23(14-11-15)12-6-7-17-9-8-16(2)18(19(17)23)20(21(24)25)26-22(3,4)5/h8-9,15,20H,6-7,10-14H2,1-5H3,(H,24,25)
InChIKeyNVYMTDDCTDWZNQ-UHFFFAOYSA-N
XLogP5.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 177378684) is 2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc2c(c1C(OC(C)(C)C)C(=O)O)C1(CCC2)CCC(C)CC1.
What is the InChIKey of 2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NVYMTDDCTDWZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3/c1-15-10-13-23(14-11-15)12-6-7-17-9-8-16(2)18(19(17)23)20(21(24)25)26-22(3,4)5/h8-9,15,20H,6-7,10-14H2,1-5H3,(H,24,25).
What are the key properties of 2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 358.52 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4'-dimethylspiro[6,7-dihydro-5H-naphthalene-8,1'-cyclohexane]-1-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 177378684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).