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

C19H30O5 — CID 11484533

About methyl (1'S,5'S,6'R)-5'-(2-hydroxyethyl)-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-hydroxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate (PubChem CID 11484533) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is methyl (1'S,5'S,6'R)-5'-(2-hydroxyethyl)-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-hydroxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate
• PubChem CID: 11484533
• Molecular Formula: C19H30O5
• Molecular Weight: 338.44 g/mol
• Exact Mass: 338.21
• IUPAC Name: methyl (1'S,5'S,6'R)-5'-(2-hydroxyethyl)-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)CCO)OCCO2
• InChI: InChI=1S/C19H30O5/c1-13-5-6-14-15(17(13,2)7-8-20)11-19(23-9-10-24-19)12-18(14,3)16(21)22-4/h13,20H,5-12H2,1-4H3/t13-,17+,18+/m1/s1
• InChIKey: SVQUFLRXNVJCRM-BVGQSLNGSA-N
• XLogP: 2.82
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.44
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-hydroxyethyl)-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-hydroxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate (CID 11484533) is methyl (1'S,5'S,6'R)-5'-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-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)CCO)OCCO2.

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

The InChIKey is SVQUFLRXNVJCRM-BVGQSLNGSA-N. The full InChI is InChI=1S/C19H30O5/c1-13-5-6-14-15(17(13,2)7-8-20)11-19(23-9-10-24-19)12-18(14,3)16(21)22-4/h13,20H,5-12H2,1-4H3/t13-,17+,18+/m1/s1.

What are the key properties of methyl (1'S,5'S,6'R)-5'-(2-hydroxyethyl)-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-hydroxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate has a molecular weight of 338.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1'S,5'S,6'R)-5'-(2-hydroxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate is sourced from PubChem (CID 11484533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).