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

C21H32O3 — CID 15882050

IUPACmethyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[4a,5-dihydro-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)C=CC[C@@]12C
InChIInChI=1S/C21H32O3/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/h7-8,10,16H,9,11-14H2,1-6H3/t16-,19-,20-,21+/m0/s1
InChIKeyYVKINSVYYITMGX-LRGNLBRXSA-N
MW332.48 g/mol
LogP4.82
Rot. Bonds2

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

methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[4a,5-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate (PubChem CID 15882050) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[4a,5-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[4a,5-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
PubChem CID15882050
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[4a,5-dihydro-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)C=CC[C@@]12C
InChIInChI=1S/C21H32O3/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/h7-8,10,16H,9,11-14H2,1-6H3/t16-,19-,20-,21+/m0/s1
InChIKeyYVKINSVYYITMGX-LRGNLBRXSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.82
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[4a,5-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[4a,5-dihydro-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[4a,5-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate (CID 15882050) is methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[4a,5-dihydro-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[4a,5-dihydro-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[4a,5-dihydro-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)C=CC[C@@]12C.
What is the InChIKey of methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[4a,5-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate?
The InChIKey is YVKINSVYYITMGX-LRGNLBRXSA-N. The full InChI is InChI=1S/C21H32O3/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/h7-8,10,16H,9,11-14H2,1-6H3/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[4a,5-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate?
methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[4a,5-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate has a molecular weight of 332.48 g/mol, XLogP of 4.82, 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[4a,5-dihydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate is sourced from PubChem (CID 15882050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).