methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate

C21H34O3 — CID 7302450

IUPACmethyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
SMILESCOC(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C21H34O3/c1-15-8-9-16-18(2,3)10-7-11-20(16,5)21(15)13-12-19(4,24-21)14-17(22)23-6/h8,16H,7,9-14H2,1-6H3/t16-,19-,20-,21+/m0/s1
InChIKeyTWPKVIVCLJTFPY-LRGNLBRXSA-N
MW334.50 g/mol
LogP5.04
Rot. Bonds2

About methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate

methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate (PubChem CID 7302450) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
PubChem CID7302450
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namemethyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
SMILESCOC(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C21H34O3/c1-15-8-9-16-18(2,3)10-7-11-20(16,5)21(15)13-12-19(4,24-21)14-17(22)23-6/h8,16H,7,9-14H2,1-6H3/t16-,19-,20-,21+/m0/s1
InChIKeyTWPKVIVCLJTFPY-LRGNLBRXSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate with MolForge

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Related Compounds

Drimenin
CID 442202
2-[(2'R,8R,8As)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 20054931
Grindelic Acid
CID 92885
17-Acetoxygrindelic acid
CID 24066832
4-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 11370504
3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 11232340
3-[2-((1S,5S,8aR)-5-Methoxymethyl-5,8a-dimethyl-2-methylene-decahydro-naphthalen-1-yl)-ethyl]-5H-furan-2-one
CID 10688041
[(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
CID 155522644
Spiro[furan-2(5H),1'(4'H)-naphthalene]-5-acetic acid, 3,4,4'a,5',6',7',8',8'a-octahydro-2',5,5',5',8'a-pentamethyl-, methyl ester
CID 610958
Methyl 2-(2',4,4,7,8a-pentamethyl-5-oxospiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl)acetate
CID 13918353
Methyl 2-(2',4,4,8a-tetramethyl-7-methylidenespiro[1,2,3,4a-tetrahydronaphthalene-8,5'-oxolane]-2'-yl)acetate
CID 13918356
methyl 2-(5-hydroxy-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl)acetate
CID 13919370

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate?
The IUPAC name of methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate (CID 7302450) is methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate.
What is the SMILES notation for methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate?
The canonical SMILES for methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate is COC(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C.
What is the InChIKey of methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate?
The InChIKey is TWPKVIVCLJTFPY-LRGNLBRXSA-N. The full InChI is InChI=1S/C21H34O3/c1-15-8-9-16-18(2,3)10-7-11-20(16,5)21(15)13-12-19(4,24-21)14-17(22)23-6/h8,16H,7,9-14H2,1-6H3/t16-,19-,20-,21+/m0/s1.
What are the key properties of methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate?
methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate has a molecular weight of 334.50 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate is sourced from PubChem (CID 7302450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).