methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate

C18H28O5 — CID 162415431

IUPACmethyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate
SMILESCOC(=O)[C@]1(CC=O)[C@H](C)CC[C@@H]2[C@H](C)CC3(C[C@@H]21)OCCO3
InChIInChI=1S/C18H28O5/c1-12-10-17(22-8-9-23-17)11-15-14(12)5-4-13(2)18(15,6-7-19)16(20)21-3/h7,12-15H,4-6,8-11H2,1-3H3/t12-,13-,14-,15+,18-/m1/s1
InChIKeyNRIXQLYVNVLRFX-ZURLZEQWSA-N
MW324.42 g/mol
LogP2.57
Rot. Bonds3

About methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate

methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate (PubChem CID 162415431) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate
PubChem CID162415431
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Namemethyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate
SMILESCOC(=O)[C@]1(CC=O)[C@H](C)CC[C@@H]2[C@H](C)CC3(C[C@@H]21)OCCO3
InChIInChI=1S/C18H28O5/c1-12-10-17(22-8-9-23-17)11-15-14(12)5-4-13(2)18(15,6-7-19)16(20)21-3/h7,12-15H,4-6,8-11H2,1-3H3/t12-,13-,14-,15+,18-/m1/s1
InChIKeyNRIXQLYVNVLRFX-ZURLZEQWSA-N
XLogP2.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate
CID 15818343
Spiro[1,3-dioxolane-2,1'(2'H)-naphthalene]-5'-carboxylic acid, 3',4',6',7',8',8'a-hexahydro-8'a-methyl-6'-oxo-, methyl ester (9CI) (4'aR, 5'R, 8'aR)
CID 11471578
methyl (1'S,4'aS,8'aS)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate
CID 44477460
ethyl (1'R,4'aR)-1',4'a-dimethyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-carboxylate
CID 134886704
(3'R,4'aR,8'aR)-4'a-(methoxymethyl)-3'-methylspiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a-hexahydro-1H-naphthalene]-2'-one
CID 134922479
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
(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde
CID 10659423
methyl (1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate
CID 15537935
methyl (1'R,4'aR,8'aS)-1',4'a,8'a-trimethylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-1'-carboxylate
CID 58715591
methyl (4'aR,8'aR)-4'a-methyl-2'-oxospiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-1'-carboxylate
CID 59042724
methyl (1'R,4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carboxylate
CID 59678402
(3'S,3'aR,4'R,4'aS,8'aR,9'aS)-3'-methyl-1'-oxospiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-4'-carbaldehyde
CID 59975409

Frequently Asked Questions

What is the IUPAC name of methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate?
The IUPAC name of methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate (CID 162415431) is methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate.
What is the SMILES notation for methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate?
The canonical SMILES for methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate is COC(=O)[C@]1(CC=O)[C@H](C)CC[C@@H]2[C@H](C)CC3(C[C@@H]21)OCCO3.
What is the InChIKey of methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate?
The InChIKey is NRIXQLYVNVLRFX-ZURLZEQWSA-N. The full InChI is InChI=1S/C18H28O5/c1-12-10-17(22-8-9-23-17)11-15-14(12)5-4-13(2)18(15,6-7-19)16(20)21-3/h7,12-15H,4-6,8-11H2,1-3H3/t12-,13-,14-,15+,18-/m1/s1.
What are the key properties of methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate?
methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate is sourced from PubChem (CID 162415431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).