(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate

C22H30O7 — CID 162890733

IUPAC(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate
SMILESC=C1C(=O)OC2C=C(C)C(OC(C)=O)CC3OC3(C)CC(OC(=O)CC(C)C)C12
InChIInChI=1S/C22H30O7/c1-11(2)7-19(24)27-17-10-22(6)18(29-22)9-15(26-14(5)23)12(3)8-16-20(17)13(4)21(25)28-16/h8,11,15-18,20H,4,7,9-10H2,1-3,5-6H3
InChIKeyAKZMBISSIWLBIT-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.87
Rot. Bonds4

About (8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate

(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate (PubChem CID 162890733) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is (8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate
PubChem CID162890733
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate
SMILESC=C1C(=O)OC2C=C(C)C(OC(C)=O)CC3OC3(C)CC(OC(=O)CC(C)C)C12
InChIInChI=1S/C22H30O7/c1-11(2)7-19(24)27-17-10-22(6)18(29-22)9-15(26-14(5)23)12(3)8-16-20(17)13(4)21(25)28-16/h8,11,15-18,20H,4,7,9-10H2,1-3,5-6H3
InChIKeyAKZMBISSIWLBIT-UHFFFAOYSA-N
XLogP2.87
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.87
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate
CID 5281510
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 162930146
(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 4-hydroxy-2-methylbut-2-enoate
CID 162900111
[(1R,2R,4R,6S,8S,9Z,11S)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 44582727
[(9Z)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(acetyloxymethyl)but-2-enoate
CID 177427754
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (Z)-2-methylbut-2-enoate
CID 14191789
[(1S,4R,6R,8S,9Z,11R)-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate
CID 162866227
[(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080154
[(1R,2R,4S,6R,8S,9E,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 162994933
[(1R,2R,4S,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 163188541
(8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 2-methylbut-2-enoate
CID 3478765
[(1R,2R,4S,6R,8R,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080161

Frequently Asked Questions

What is the IUPAC name of (8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate?
The IUPAC name of (8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate (CID 162890733) is (8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate.
What is the SMILES notation for (8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate?
The canonical SMILES for (8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate is C=C1C(=O)OC2C=C(C)C(OC(C)=O)CC3OC3(C)CC(OC(=O)CC(C)C)C12.
What is the InChIKey of (8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate?
The InChIKey is AKZMBISSIWLBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O7/c1-11(2)7-19(24)27-17-10-22(6)18(29-22)9-15(26-14(5)23)12(3)8-16-20(17)13(4)21(25)28-16/h8,11,15-18,20H,4,7,9-10H2,1-3,5-6H3.
What are the key properties of (8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate?
(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate has a molecular weight of 406.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 3-methylbutanoate is sourced from PubChem (CID 162890733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).