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

C21H34O4 — CID 163019044

IUPAC2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
SMILESCOCC1=CCC2C(C)(C)CCCC2(C)C12CCC(C)(CC(=O)O)O2
InChIInChI=1S/C21H34O4/c1-18(2)9-6-10-20(4)16(18)8-7-15(14-24-5)21(20)12-11-19(3,25-21)13-17(22)23/h7,16H,6,8-14H2,1-5H3,(H,22,23)
InChIKeyHIMKMNPGLLJADY-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.58
Rot. Bonds4

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

2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid (PubChem CID 163019044) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
PubChem CID163019044
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
SMILESCOCC1=CCC2C(C)(C)CCCC2(C)C12CCC(C)(CC(=O)O)O2
InChIInChI=1S/C21H34O4/c1-18(2)9-6-10-20(4)16(18)8-7-15(14-24-5)21(20)12-11-19(3,25-21)13-17(22)23/h7,16H,6,8-14H2,1-5H3,(H,22,23)
InChIKeyHIMKMNPGLLJADY-UHFFFAOYSA-N
XLogP4.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
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
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
2-[4-(acetyloxymethyl)-2',4,7,8a-tetramethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 163106247
2,6,6,15-tetramethyl-12,18-dioxatetracyclo[13.2.1.01,10.02,7]octadec-9-en-13-one
CID 163019419
methyl 2-[(1aS,2'R,2aR,6aS,7S,7aS)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetate
CID 163028504
2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid
CID 162886949
methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 162935354
(4aR,8R,8aR)-5'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-4',7'-dione
CID 24905925
9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]nonanoic acid
CID 102413382
methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 11438207

Frequently Asked Questions

What is the IUPAC name of 2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The IUPAC name of 2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid (CID 163019044) is 2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid.
What is the SMILES notation for 2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The canonical SMILES for 2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid is COCC1=CCC2C(C)(C)CCCC2(C)C12CCC(C)(CC(=O)O)O2.
What is the InChIKey of 2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
The InChIKey is HIMKMNPGLLJADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-18(2)9-6-10-20(4)16(18)8-7-15(14-24-5)21(20)12-11-19(3,25-21)13-17(22)23/h7,16H,6,8-14H2,1-5H3,(H,22,23).
What are the key properties of 2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid?
2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid has a molecular weight of 350.50 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(methoxymethyl)-2',4,4,8a-tetramethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid is sourced from PubChem (CID 163019044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).