(1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate

C22H32O7 — CID 163048713

IUPAC(1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate
SMILESCC(=O)OC1(C)C(OC(=O)C2(C)OC2C)CCC2(C)CC(=O)C3(CC21)OC3(C)C
InChIInChI=1S/C22H32O7/c1-12-20(6,27-12)17(25)26-16-8-9-19(5)11-15(24)22(18(3,4)29-22)10-14(19)21(16,7)28-13(2)23/h12,14,16H,8-11H2,1-7H3
InChIKeyIQXLFFRFLKUHGH-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.72
Rot. Bonds3

About (1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate

(1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate (PubChem CID 163048713) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is (1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name(1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate
PubChem CID163048713
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name(1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate
SMILESCC(=O)OC1(C)C(OC(=O)C2(C)OC2C)CCC2(C)CC(=O)C3(CC21)OC3(C)C
InChIInChI=1S/C22H32O7/c1-12-20(6,27-12)17(25)26-16-8-9-19(5)11-15(24)22(18(3,4)29-22)10-14(19)21(16,7)28-13(2)23/h12,14,16H,8-11H2,1-7H3
InChIKeyIQXLFFRFLKUHGH-UHFFFAOYSA-N
XLogP2.72
TPSA94.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate with MolForge

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Related Compounds

(1-hydroxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2-methylbut-2-enoate
CID 162955721
[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162979595
[(1R,2S,4aR,7S,8aR)-1-acetyloxy-7-hydroxy-1,4a-dimethyl-6-oxo-7-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 163078350
[(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 162876299
[(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate
CID 45359858
[(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2R,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate
CID 38357981
[(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 23843950
[(1S,2S,4S,5R,8R,9S,10R,13R,15R)-2-acetyloxy-10,15-dihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162953447
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
[(1R,3R,5E,10S)-10-hydroxy-6,10-dimethyl-4,9-dioxo-3-propan-2-ylcyclodec-5-en-1-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163082386
[(1R,2S,4S,5R,8R,9S,10R,13R,15R)-2,10,15-trihydroxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162943628
[(1S,2S,4aS,7S,8aR)-1-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 100955877

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of (1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate (CID 163048713) is (1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for (1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for (1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate is CC(=O)OC1(C)C(OC(=O)C2(C)OC2C)CCC2(C)CC(=O)C3(CC21)OC3(C)C.
What is the InChIKey of (1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate?
The InChIKey is IQXLFFRFLKUHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O7/c1-12-20(6,27-12)17(25)26-16-8-9-19(5)11-15(24)22(18(3,4)29-22)10-14(19)21(16,7)28-13(2)23/h12,14,16H,8-11H2,1-7H3.
What are the key properties of (1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate?
(1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate has a molecular weight of 408.49 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 163048713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).