2-[2',4,7,8a-tetramethyl-4-(2-methylbutanoyloxymethyl)spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid

C25H40O5 — CID 162874545

IUPAC2-[2',4,7,8a-tetramethyl-4-(2-methylbutanoyloxymethyl)spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
SMILESCCC(C)C(=O)OCC1(C)CCCC2(C)C1CC=C(C)C21CCC(C)(CC(=O)O)O1
InChIInChI=1S/C25H40O5/c1-7-17(2)21(28)29-16-22(4)11-8-12-24(6)19(22)10-9-18(3)25(24)14-13-23(5,30-25)15-20(26)27/h9,17,19H,7-8,10-16H2,1-6H3,(H,26,27)
InChIKeyDZNUEDKLEOFKGM-UHFFFAOYSA-N
MW420.59 g/mol
LogP5.52
Rot. Bonds6

About 2-[2',4,7,8a-tetramethyl-4-(2-methylbutanoyloxymethyl)spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid

2-[2',4,7,8a-tetramethyl-4-(2-methylbutanoyloxymethyl)spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid (PubChem CID 162874545) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is 2-[2',4,7,8a-tetramethyl-4-(2-methylbutanoyloxymethyl)spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid.

Molecular Properties

Compound Name2-[2',4,7,8a-tetramethyl-4-(2-methylbutanoyloxymethyl)spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
PubChem CID162874545
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name2-[2',4,7,8a-tetramethyl-4-(2-methylbutanoyloxymethyl)spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
SMILESCCC(C)C(=O)OCC1(C)CCCC2(C)C1CC=C(C)C21CCC(C)(CC(=O)O)O1
InChIInChI=1S/C25H40O5/c1-7-17(2)21(28)29-16-22(4)11-8-12-24(6)19(22)10-9-18(3)25(24)14-13-23(5,30-25)15-20(26)27/h9,17,19H,7-8,10-16H2,1-6H3,(H,26,27)
InChIKeyDZNUEDKLEOFKGM-UHFFFAOYSA-N
XLogP5.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 163106247
2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 163019044
2-[(1R,2'S,4aS,8aS)-2',5,5,8a-tetramethyl-3-oxospiro[4a,6,7,8-tetrahydro-4H-isochromene-1,5'-oxolane]-2'-yl]acetic acid
CID 14430850
2-[(1aR,2'S,2aS,6aS,7S,7aR)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid
CID 162895613
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate
CID 45112465
3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid
CID 163072345
2-(2-butan-2-yl-1-methylcyclohexyl)acetic acid
CID 70517703
bis[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methyl] benzene-1,2-dicarboxylate
CID 67877450
2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
CID 14830297
methyl (1R,4Z,7R,10S)-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
CID 163044318
4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid
CID 71234584
2-[(1S,4aS,10aS)-8-fluoro-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]acetic acid
CID 145123733

Frequently Asked Questions

What is the IUPAC name of 2-[2',4,7,8a-tetramethyl-4-(2-methylbutanoyloxymethyl)spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The IUPAC name of 2-[2',4,7,8a-tetramethyl-4-(2-methylbutanoyloxymethyl)spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid (CID 162874545) is 2-[2',4,7,8a-tetramethyl-4-(2-methylbutanoyloxymethyl)spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid.
What is the SMILES notation for 2-[2',4,7,8a-tetramethyl-4-(2-methylbutanoyloxymethyl)spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The canonical SMILES for 2-[2',4,7,8a-tetramethyl-4-(2-methylbutanoyloxymethyl)spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid is CCC(C)C(=O)OCC1(C)CCCC2(C)C1CC=C(C)C21CCC(C)(CC(=O)O)O1.
What is the InChIKey of 2-[2',4,7,8a-tetramethyl-4-(2-methylbutanoyloxymethyl)spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The InChIKey is DZNUEDKLEOFKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-7-17(2)21(28)29-16-22(4)11-8-12-24(6)19(22)10-9-18(3)25(24)14-13-23(5,30-25)15-20(26)27/h9,17,19H,7-8,10-16H2,1-6H3,(H,26,27).
What are the key properties of 2-[2',4,7,8a-tetramethyl-4-(2-methylbutanoyloxymethyl)spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
2-[2',4,7,8a-tetramethyl-4-(2-methylbutanoyloxymethyl)spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid has a molecular weight of 420.59 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2',4,7,8a-tetramethyl-4-(2-methylbutanoyloxymethyl)spiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid is sourced from PubChem (CID 162874545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).