[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate

C19H30O5 — CID 162914606

IUPAC[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)CC[C@@H]2O[C@]2(C)CC[C@H](OC(C)=O)C1(C)C
InChIInChI=1S/C19H30O5/c1-12-7-8-16-19(6,24-16)10-9-15(22-13(2)20)18(4,5)17(11-12)23-14(3)21/h11,15-17H,7-10H2,1-6H3/b12-11-/t15-,16-,17-,19+/m0/s1
InChIKeyLLDZPKVTWNOHBD-REDWMGLVSA-N
MW338.44 g/mol
LogP3.55
Rot. Bonds2

About [(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate

[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate (PubChem CID 162914606) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is [(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
PubChem CID162914606
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)CC[C@@H]2O[C@]2(C)CC[C@H](OC(C)=O)C1(C)C
InChIInChI=1S/C19H30O5/c1-12-7-8-16-19(6,24-16)10-9-15(22-13(2)20)18(4,5)17(11-12)23-14(3)21/h11,15-17H,7-10H2,1-6H3/b12-11-/t15-,16-,17-,19+/m0/s1
InChIKeyLLDZPKVTWNOHBD-REDWMGLVSA-N
XLogP3.55
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate
CID 91810639
(10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl) acetate
CID 162821397
1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-ene-4,6-diol
CID 162946940
[(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate
CID 23266101
(4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate
CID 163113196
[(1S,3S,5S,10R,11R)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] acetate
CID 91381957
[(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate
CID 23232805
[8-(2-acetyloxypropan-2-yl)-1,5,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-3-yl] acetate
CID 74051418
[(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate
CID 163115986
[(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate
CID 171119680
(9Z)-4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 101282035
(9Z)-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-9-carboxylic acid
CID 146116244

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate?
The IUPAC name of [(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate (CID 162914606) is [(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate.
What is the SMILES notation for [(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate?
The canonical SMILES for [(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate is CC(=O)O[C@H]1/C=C(/C)CC[C@@H]2O[C@]2(C)CC[C@H](OC(C)=O)C1(C)C.
What is the InChIKey of [(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate?
The InChIKey is LLDZPKVTWNOHBD-REDWMGLVSA-N. The full InChI is InChI=1S/C19H30O5/c1-12-7-8-16-19(6,24-16)10-9-15(22-13(2)20)18(4,5)17(11-12)23-14(3)21/h11,15-17H,7-10H2,1-6H3/b12-11-/t15-,16-,17-,19+/m0/s1.
What are the key properties of [(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate?
[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate has a molecular weight of 338.44 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate is sourced from PubChem (CID 162914606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).