methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate

C21H32O6 — CID 102022432

About methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate

methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate (PubChem CID 102022432) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate
• PubChem CID: 102022432
• Molecular Formula: C21H32O6
• Molecular Weight: 380.48 g/mol
• Exact Mass: 380.22
• IUPAC Name: methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate
• SMILES: COC(=O)[C@@]1(C)CC2(CC3=C1CC[C@@H](C)[C@]3(C)CCOC(C)=O)OCCO2
• InChI: InChI=1S/C21H32O6/c1-14-6-7-16-17(19(14,3)8-9-25-15(2)22)12-21(26-10-11-27-21)13-20(16,4)18(23)24-5/h14H,6-13H2,1-5H3/t14-,19+,20+/m1/s1
• InChIKey: CACMWXGAIMBNCL-UAOJZALGSA-N
• XLogP: 3.39
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.48
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate?

The IUPAC name of methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate (CID 102022432) is methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate.

What is the SMILES notation for methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate?

The canonical SMILES for methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate is COC(=O)[C@@]1(C)CC2(CC3=C1CC[C@@H](C)[C@]3(C)CCOC(C)=O)OCCO2.

What is the InChIKey of methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate?

The InChIKey is CACMWXGAIMBNCL-UAOJZALGSA-N. The full InChI is InChI=1S/C21H32O6/c1-14-6-7-16-17(19(14,3)8-9-25-15(2)22)12-21(26-10-11-27-21)13-20(16,4)18(23)24-5/h14H,6-13H2,1-5H3/t14-,19+,20+/m1/s1.

What are the key properties of methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate?

methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate has a molecular weight of 380.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate is sourced from PubChem (CID 102022432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).