[(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

C19H24O6 — CID 100982522

IUPAC[(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
SMILESC=C1CC[C@H]2[C@@H]([C@H]3C(COC(C)=O)=CO[C@H](OC(C)=O)[C@@H]13)[C@]2(C)C=O
InChIInChI=1S/C19H24O6/c1-10-5-6-14-17(19(14,4)9-20)16-13(7-23-11(2)21)8-24-18(15(10)16)25-12(3)22/h8-9,14-18H,1,5-7H2,2-4H3/t14-,15-,16-,17-,18+,19+/m0/s1
InChIKeyBUPSRZRAPQPIRE-XREYTECCSA-N
MW348.40 g/mol
LogP2.39
Rot. Bonds4

About [(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

[(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 (PubChem CID 100982522) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID100982522
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name[(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
SMILESC=C1CC[C@H]2[C@@H]([C@H]3C(COC(C)=O)=CO[C@H](OC(C)=O)[C@@H]13)[C@]2(C)C=O
InChIInChI=1S/C19H24O6/c1-10-5-6-14-17(19(14,4)9-20)16-13(7-23-11(2)21)8-24-18(15(10)16)25-12(3)22/h8-9,14-18H,1,5-7H2,2-4H3/t14-,15-,16-,17-,18+,19+/m0/s1
InChIKeyBUPSRZRAPQPIRE-XREYTECCSA-N
XLogP2.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC[C@H]2[C@@H]([C@H]3C(COC(C)=O)=CO[C@H](OC(C)=O)[C@@H]13)[C@]2(C)C=O.
What is the InChIKey of [(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?
The InChIKey is BUPSRZRAPQPIRE-XREYTECCSA-N. The full InChI is InChI=1S/C19H24O6/c1-10-5-6-14-17(19(14,4)9-20)16-13(7-23-11(2)21)8-24-18(15(10)16)25-12(3)22/h8-9,14-18H,1,5-7H2,2-4H3/t14-,15-,16-,17-,18+,19+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 348.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 100982522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).