methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate

C21H34O4 — CID 14108880

IUPACmethyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate
SMILESCOC(=O)CC1(C)CCC2(O1)C1(C)CCCC(C)(C)C1CC1OC12C
InChIInChI=1S/C21H34O4/c1-17(2)8-7-9-19(4)14(17)12-15-20(5,24-15)21(19)11-10-18(3,25-21)13-16(22)23-6/h14-15H,7-13H2,1-6H3
InChIKeyQANDVVHKFKLLCQ-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.25
Rot. Bonds2

About methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate

methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate (PubChem CID 14108880) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate
PubChem CID14108880
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate
SMILESCOC(=O)CC1(C)CCC2(O1)C1(C)CCCC(C)(C)C1CC1OC12C
InChIInChI=1S/C21H34O4/c1-17(2)8-7-9-19(4)14(17)12-15-20(5,24-15)21(19)11-10-18(3,25-21)13-16(22)23-6/h14-15H,7-13H2,1-6H3
InChIKeyQANDVVHKFKLLCQ-UHFFFAOYSA-N
XLogP4.25
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate?
The IUPAC name of methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate (CID 14108880) is methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate.
What is the SMILES notation for methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate?
The canonical SMILES for methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate is COC(=O)CC1(C)CCC2(O1)C1(C)CCCC(C)(C)C1CC1OC12C.
What is the InChIKey of methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate?
The InChIKey is QANDVVHKFKLLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-17(2)8-7-9-19(4)14(17)12-15-20(5,24-15)21(19)11-10-18(3,25-21)13-16(22)23-6/h14-15H,7-13H2,1-6H3.
What are the key properties of methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate?
methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate has a molecular weight of 350.50 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl)acetate is sourced from PubChem (CID 14108880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).