(9-acetyloxy-7-formyl-3,3-dimethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate

C19H24O6 — CID 162921417

IUPAC(9-acetyloxy-7-formyl-3,3-dimethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate
SMILESCC(=O)OCC1=COC(OC(C)=O)C2C(C=O)=CCC3C(C12)C3(C)C
InChIInChI=1S/C19H24O6/c1-10(21)23-8-13-9-24-18(25-11(2)22)16-12(7-20)5-6-14-17(15(13)16)19(14,3)4/h5,7,9,14-18H,6,8H2,1-4H3
InChIKeyQSTPSLPUPAFWRJ-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.39
Rot. Bonds4

About (9-acetyloxy-7-formyl-3,3-dimethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate

(9-acetyloxy-7-formyl-3,3-dimethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate (PubChem CID 162921417) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (9-acetyloxy-7-formyl-3,3-dimethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate.

Molecular Properties

Compound Name(9-acetyloxy-7-formyl-3,3-dimethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate
PubChem CID162921417
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(9-acetyloxy-7-formyl-3,3-dimethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate
SMILESCC(=O)OCC1=COC(OC(C)=O)C2C(C=O)=CCC3C(C12)C3(C)C
InChIInChI=1S/C19H24O6/c1-10(21)23-8-13-9-24-18(25-11(2)22)16-12(7-20)5-6-14-17(15(13)16)19(14,3)4/h5,7,9,14-18H,6,8H2,1-4H3
InChIKeyQSTPSLPUPAFWRJ-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (9-acetyloxy-7-formyl-3,3-dimethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate?
The IUPAC name of (9-acetyloxy-7-formyl-3,3-dimethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate (CID 162921417) is (9-acetyloxy-7-formyl-3,3-dimethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate.
What is the SMILES notation for (9-acetyloxy-7-formyl-3,3-dimethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate?
The canonical SMILES for (9-acetyloxy-7-formyl-3,3-dimethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate is CC(=O)OCC1=COC(OC(C)=O)C2C(C=O)=CCC3C(C12)C3(C)C.
What is the InChIKey of (9-acetyloxy-7-formyl-3,3-dimethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate?
The InChIKey is QSTPSLPUPAFWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-10(21)23-8-13-9-24-18(25-11(2)22)16-12(7-20)5-6-14-17(15(13)16)19(14,3)4/h5,7,9,14-18H,6,8H2,1-4H3.
What are the key properties of (9-acetyloxy-7-formyl-3,3-dimethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate?
(9-acetyloxy-7-formyl-3,3-dimethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-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 (9-acetyloxy-7-formyl-3,3-dimethyl-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate is sourced from PubChem (CID 162921417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).