[(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate

C17H26O3 — CID 91750175

IUPAC[(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)CC([C@]3(C)CCC[C@]23C)[C@]12CO2
InChIInChI=1S/C17H26O3/c1-11(18)20-13-9-14(2)8-12(17(13)10-19-17)15(3)6-5-7-16(14,15)4/h12-13H,5-10H2,1-4H3/t12?,13-,14+,15+,16-,17-/m1/s1
InChIKeyRPIPUNFNXUXZEF-HUVXYLLVSA-N
MW278.39 g/mol
LogP3.31
Rot. Bonds1

About [(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate

[(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate (PubChem CID 91750175) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate.

Molecular Properties

Compound Name[(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate
PubChem CID91750175
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)CC([C@]3(C)CCC[C@]23C)[C@]12CO2
InChIInChI=1S/C17H26O3/c1-11(18)20-13-9-14(2)8-12(17(13)10-19-17)15(3)6-5-7-16(14,15)4/h12-13H,5-10H2,1-4H3/t12?,13-,14+,15+,16-,17-/m1/s1
InChIKeyRPIPUNFNXUXZEF-HUVXYLLVSA-N
XLogP3.31
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate with MolForge

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Related Compounds

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[(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate
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(2,2-dimethyloxan-3-yl) acetate
CID 155712609
[(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 163082301
[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate
CID 11299784
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CID 162870446
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
[(1'S,2'S,7'S,9'S,10'S,13'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-tetracyclo[11.2.1.01,10.02,7]hexadecane]-9'-yl] acetate
CID 10596580
[(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate
CID 134577052
(1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 162978269

Frequently Asked Questions

What is the IUPAC name of [(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate?
The IUPAC name of [(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate (CID 91750175) is [(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate.
What is the SMILES notation for [(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate?
The canonical SMILES for [(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)CC([C@]3(C)CCC[C@]23C)[C@]12CO2.
What is the InChIKey of [(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate?
The InChIKey is RPIPUNFNXUXZEF-HUVXYLLVSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(18)20-13-9-14(2)8-12(17(13)10-19-17)15(3)6-5-7-16(14,15)4/h12-13H,5-10H2,1-4H3/t12?,13-,14+,15+,16-,17-/m1/s1.
What are the key properties of [(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate?
[(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,2S,2'R,6'S,9'R)-1',2',6'-trimethylspiro[oxirane-2,8'-tricyclo[5.3.1.02,6]undecane]-9'-yl] acetate is sourced from PubChem (CID 91750175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).