[(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate

C21H28O7 — CID 162960069

IUPAC[(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate
SMILESC=C1[C@@H]2[C@@H](OC(C)=O)OC=C(COC(C)=O)[C@@H]2[C@@H]2[C@H](C[C@H]1OC(C)=O)C2(C)C
InChIInChI=1S/C21H28O7/c1-10-16(27-12(3)23)7-15-19(21(15,5)6)18-14(8-25-11(2)22)9-26-20(17(10)18)28-13(4)24/h9,15-20H,1,7-8H2,2-6H3/t15-,16+,17-,18-,19-,20+/m0/s1
InChIKeySHMXJKCNUFGFSL-DWIKVQACSA-N
MW392.45 g/mol
LogP2.75
Rot. Bonds4

About [(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate

[(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate (PubChem CID 162960069) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is [(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate
PubChem CID162960069
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name[(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate
SMILESC=C1[C@@H]2[C@@H](OC(C)=O)OC=C(COC(C)=O)[C@@H]2[C@@H]2[C@H](C[C@H]1OC(C)=O)C2(C)C
InChIInChI=1S/C21H28O7/c1-10-16(27-12(3)23)7-15-19(21(15,5)6)18-14(8-25-11(2)22)9-26-20(17(10)18)28-13(4)24/h9,15-20H,1,7-8H2,2-6H3/t15-,16+,17-,18-,19-,20+/m0/s1
InChIKeySHMXJKCNUFGFSL-DWIKVQACSA-N
XLogP2.75
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate with MolForge

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Related Compounds

[(1R,2S,3R,4S,8R,9R)-9-acetyloxy-3-formyl-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate
CID 100982522
methyl 9-acetyloxy-12-(acetyloxymethyl)-3-methyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-ene-3-carboxylate
CID 162947528
[12-(hydroxymethyl)-3,3-dimethylspiro[10-oxatricyclo[6.4.0.02,4]dodec-11-ene-7,2'-oxirane]-9-yl] acetate
CID 163040859
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
CID 11435490
[(1S,4aS,6S,7R,7aR)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
CID 38357620
(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate
CID 19425319
[(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 12821895
[(1R,4aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 51694031
[(1R,4aS,6R,7S,7aR)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
CID 38360934
[(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
CID 177475263
[(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate
CID 58470972
[(1R,6S,7R,7aR)-6-acetyloxy-4-(acetyloxymethyl)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate
CID 162914435

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate?
The IUPAC name of [(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate (CID 162960069) is [(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate?
The canonical SMILES for [(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate is C=C1[C@@H]2[C@@H](OC(C)=O)OC=C(COC(C)=O)[C@@H]2[C@@H]2[C@H](C[C@H]1OC(C)=O)C2(C)C.
What is the InChIKey of [(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate?
The InChIKey is SHMXJKCNUFGFSL-DWIKVQACSA-N. The full InChI is InChI=1S/C21H28O7/c1-10-16(27-12(3)23)7-15-19(21(15,5)6)18-14(8-25-11(2)22)9-26-20(17(10)18)28-13(4)24/h9,15-20H,1,7-8H2,2-6H3/t15-,16+,17-,18-,19-,20+/m0/s1.
What are the key properties of [(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate?
[(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate has a molecular weight of 392.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,6R,8R,9R)-6,9-diacetyloxy-3,3-dimethyl-7-methylidene-10-oxatricyclo[6.4.0.02,4]dodec-11-en-12-yl]methyl acetate is sourced from PubChem (CID 162960069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).