methyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate

C16H22O4 — CID 162415429

IUPACmethyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate
SMILESCOC(=O)C1=C(C)C=C[C@@H]2[C@H](C)CC3(C[C@H]12)OCCO3
InChIInChI=1S/C16H22O4/c1-10-4-5-12-11(2)8-16(19-6-7-20-16)9-13(12)14(10)15(17)18-3/h4-5,11-13H,6-9H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyAXRXVNWGLMFZGX-UPJWGTAASA-N
MW278.35 g/mol
LogP2.45
Rot. Bonds1

About methyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate

methyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate (PubChem CID 162415429) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate
PubChem CID162415429
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate
SMILESCOC(=O)C1=C(C)C=C[C@@H]2[C@H](C)CC3(C[C@H]12)OCCO3
InChIInChI=1S/C16H22O4/c1-10-4-5-12-11(2)8-16(19-6-7-20-16)9-13(12)14(10)15(17)18-3/h4-5,11-13H,6-9H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyAXRXVNWGLMFZGX-UPJWGTAASA-N
XLogP2.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate?
The IUPAC name of methyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate (CID 162415429) is methyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate.
What is the SMILES notation for methyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate?
The canonical SMILES for methyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate is COC(=O)C1=C(C)C=C[C@@H]2[C@H](C)CC3(C[C@H]12)OCCO3.
What is the InChIKey of methyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate?
The InChIKey is AXRXVNWGLMFZGX-UPJWGTAASA-N. The full InChI is InChI=1S/C16H22O4/c1-10-4-5-12-11(2)8-16(19-6-7-20-16)9-13(12)14(10)15(17)18-3/h4-5,11-13H,6-9H2,1-3H3/t11-,12-,13+/m1/s1.
What are the key properties of methyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate?
methyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4'aS,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-4aH-naphthalene]-1'-carboxylate is sourced from PubChem (CID 162415429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).