methyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate

C17H26O6 — CID 11438790

IUPACmethyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate
SMILESCOCOC1=C(C(=O)OC)[C@H]2CCCC3(OCCO3)[C@]2(C)CC1
InChIInChI=1S/C17H26O6/c1-16-8-6-13(21-11-19-2)14(15(18)20-3)12(16)5-4-7-17(16)22-9-10-23-17/h12H,4-11H2,1-3H3/t12-,16-/m1/s1
InChIKeyJLJWKWILSJPSNF-MLGOLLRUSA-N
MW326.39 g/mol
LogP2.38
Rot. Bonds4

About methyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate

methyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate (PubChem CID 11438790) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate
PubChem CID11438790
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Namemethyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate
SMILESCOCOC1=C(C(=O)OC)[C@H]2CCCC3(OCCO3)[C@]2(C)CC1
InChIInChI=1S/C17H26O6/c1-16-8-6-13(21-11-19-2)14(15(18)20-3)12(16)5-4-7-17(16)22-9-10-23-17/h12H,4-11H2,1-3H3/t12-,16-/m1/s1
InChIKeyJLJWKWILSJPSNF-MLGOLLRUSA-N
XLogP2.38
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate?
The IUPAC name of methyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate (CID 11438790) is methyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate.
What is the SMILES notation for methyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate?
The canonical SMILES for methyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate is COCOC1=C(C(=O)OC)[C@H]2CCCC3(OCCO3)[C@]2(C)CC1.
What is the InChIKey of methyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate?
The InChIKey is JLJWKWILSJPSNF-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H26O6/c1-16-8-6-13(21-11-19-2)14(15(18)20-3)12(16)5-4-7-17(16)22-9-10-23-17/h12H,4-11H2,1-3H3/t12-,16-/m1/s1.
What are the key properties of methyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate?
methyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4'aR,8'aS)-2'-(methoxymethoxy)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate is sourced from PubChem (CID 11438790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).