methyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate

C17H26O4 — CID 11822516

IUPACmethyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate
SMILESCOC(=O)[C@@H]1C2(CC[C@@H]3C(C)(C)C=CC[C@]31C)OCCO2
InChIInChI=1S/C17H26O4/c1-15(2)7-5-8-16(3)12(15)6-9-17(20-10-11-21-17)13(16)14(18)19-4/h5,7,12-13H,6,8-11H2,1-4H3/t12-,13+,16-/m1/s1
InChIKeyIJMHASNDYFKPGP-DVOMOZLQSA-N
MW294.39 g/mol
LogP2.92
Rot. Bonds1

About methyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate

methyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate (PubChem CID 11822516) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate
PubChem CID11822516
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate
SMILESCOC(=O)[C@@H]1C2(CC[C@@H]3C(C)(C)C=CC[C@]31C)OCCO2
InChIInChI=1S/C17H26O4/c1-15(2)7-5-8-16(3)12(15)6-9-17(20-10-11-21-17)13(16)14(18)19-4/h5,7,12-13H,6,8-11H2,1-4H3/t12-,13+,16-/m1/s1
InChIKeyIJMHASNDYFKPGP-DVOMOZLQSA-N
XLogP2.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate?
The IUPAC name of methyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate (CID 11822516) is methyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate.
What is the SMILES notation for methyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate?
The canonical SMILES for methyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate is COC(=O)[C@@H]1C2(CC[C@@H]3C(C)(C)C=CC[C@]31C)OCCO2.
What is the InChIKey of methyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate?
The InChIKey is IJMHASNDYFKPGP-DVOMOZLQSA-N. The full InChI is InChI=1S/C17H26O4/c1-15(2)7-5-8-16(3)12(15)6-9-17(20-10-11-21-17)13(16)14(18)19-4/h5,7,12-13H,6,8-11H2,1-4H3/t12-,13+,16-/m1/s1.
What are the key properties of methyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate?
methyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'S,4'aR,8'aR)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,8-tetrahydro-1H-naphthalene]-1'-carboxylate is sourced from PubChem (CID 11822516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).