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

C16H26O4 — CID 162415430

IUPACmethyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]-1'-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC3(C[C@@H](C)[C@H]2CC[C@H]1C)OCCO3
InChIInChI=1S/C16H26O4/c1-10-4-5-12-11(2)8-16(19-6-7-20-16)9-13(12)14(10)15(17)18-3/h10-14H,4-9H2,1-3H3/t10-,11-,12-,13+,14-/m1/s1
InChIKeyRPDTZISHMRTHPF-XGFWRYKXSA-N
MW282.38 g/mol
LogP2.61
Rot. Bonds1

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

methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]-1'-carboxylate (PubChem CID 162415430) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]-1'-carboxylate
PubChem CID162415430
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]-1'-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC3(C[C@@H](C)[C@H]2CC[C@H]1C)OCCO3
InChIInChI=1S/C16H26O4/c1-10-4-5-12-11(2)8-16(19-6-7-20-16)9-13(12)14(10)15(17)18-3/h10-14H,4-9H2,1-3H3/t10-,11-,12-,13+,14-/m1/s1
InChIKeyRPDTZISHMRTHPF-XGFWRYKXSA-N
XLogP2.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]-1'-carboxylate?
The IUPAC name of methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]-1'-carboxylate (CID 162415430) is methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]-1'-carboxylate.
What is the SMILES notation for methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]-1'-carboxylate?
The canonical SMILES for methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]-1'-carboxylate is COC(=O)[C@H]1[C@H]2CC3(C[C@@H](C)[C@H]2CC[C@H]1C)OCCO3.
What is the InChIKey of methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]-1'-carboxylate?
The InChIKey is RPDTZISHMRTHPF-XGFWRYKXSA-N. The full InChI is InChI=1S/C16H26O4/c1-10-4-5-12-11(2)8-16(19-6-7-20-16)9-13(12)14(10)15(17)18-3/h10-14H,4-9H2,1-3H3/t10-,11-,12-,13+,14-/m1/s1.
What are the key properties of methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]-1'-carboxylate?
methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]-1'-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]-1'-carboxylate is sourced from PubChem (CID 162415430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).