2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid

C22H32O6 — CID 163106247

IUPAC2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid
SMILESCC(=O)OCC1(C)CCCC2(C)C1C(=O)C=C(C)C21CCC(C)(CC(=O)O)O1
InChIInChI=1S/C22H32O6/c1-14-11-16(24)18-19(3,13-27-15(2)23)7-6-8-21(18,5)22(14)10-9-20(4,28-22)12-17(25)26/h11,18H,6-10,12-13H2,1-5H3,(H,25,26)
InChIKeyUYOVOOPXFQQWGM-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.67
Rot. Bonds4

About 2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid

2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid (PubChem CID 163106247) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid
PubChem CID163106247
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid
SMILESCC(=O)OCC1(C)CCCC2(C)C1C(=O)C=C(C)C21CCC(C)(CC(=O)O)O1
InChIInChI=1S/C22H32O6/c1-14-11-16(24)18-19(3,13-27-15(2)23)7-6-8-21(18,5)22(14)10-9-20(4,28-22)12-17(25)26/h11,18H,6-10,12-13H2,1-5H3,(H,25,26)
InChIKeyUYOVOOPXFQQWGM-UHFFFAOYSA-N
XLogP3.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
CID 162855372
CID 162855372
2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 163019044
[(1S,4aS,5R,5'R,6S,8aS)-5'-ethenyl-1,4a,5',6-tetramethyl-8-oxospiro[2,3,4,6,7,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate
CID 10761161
[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483
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
[(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate
CID 6711898
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methyl acetate
CID 14489276
[(1S,4aS,10aR)-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
CID 138978791
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
[(1S,2S,6R,7R,8R,10S,13S)-6-(acetyloxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate
CID 44576068
[(3R,4aR,6aS,7R,10aS,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate
CID 163017574

Frequently Asked Questions

What is the IUPAC name of 2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The IUPAC name of 2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid (CID 163106247) is 2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid.
What is the SMILES notation for 2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The canonical SMILES for 2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid is CC(=O)OCC1(C)CCCC2(C)C1C(=O)C=C(C)C21CCC(C)(CC(=O)O)O1.
What is the InChIKey of 2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The InChIKey is UYOVOOPXFQQWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-14-11-16(24)18-19(3,13-27-15(2)23)7-6-8-21(18,5)22(14)10-9-20(4,28-22)12-17(25)26/h11,18H,6-10,12-13H2,1-5H3,(H,25,26).
What are the key properties of 2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid?
2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid has a molecular weight of 392.49 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid is sourced from PubChem (CID 163106247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).