[12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate

C21H26O8 — CID 163031533

IUPAC[12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate
SMILESCC(=O)OCC1=C2C(OC(=O)C(C)C)CC(C=O)=CCCC3(C)OC3C2OC1=O
InChIInChI=1S/C21H26O8/c1-11(2)19(24)27-15-8-13(9-22)6-5-7-21(4)18(29-21)17-16(15)14(20(25)28-17)10-26-12(3)23/h6,9,11,15,17-18H,5,7-8,10H2,1-4H3
InChIKeyKHZBZZREMZHCQN-UHFFFAOYSA-N
MW406.43 g/mol
LogP1.81
Rot. Bonds5

About [12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate

[12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate (PubChem CID 163031533) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is [12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate
PubChem CID163031533
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name[12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate
SMILESCC(=O)OCC1=C2C(OC(=O)C(C)C)CC(C=O)=CCCC3(C)OC3C2OC1=O
InChIInChI=1S/C21H26O8/c1-11(2)19(24)27-15-8-13(9-22)6-5-7-21(4)18(29-21)17-16(15)14(20(25)28-17)10-26-12(3)23/h6,9,11,15,17-18H,5,7-8,10H2,1-4H3
InChIKeyKHZBZZREMZHCQN-UHFFFAOYSA-N
XLogP1.81
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,4S,7S,9R,11R)-13-(acetyloxymethyl)-4,9-dimethyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadec-12-en-11-yl] 2-methylprop-2-enoate
CID 162942649
[(1S,2R,4R,5Z,7S,9S)-9,13-bis(acetyloxymethyl)-4-methyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadeca-5,12-dien-11-yl] 2-methylpropanoate
CID 45359856
[6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate
CID 162952633
[8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162897789
[(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate
CID 163030970
[(1S,2R,4R,7S,9S)-13-(acetyloxymethyl)-9-(hydroxymethyl)-4-methyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadeca-5,12-dien-11-yl] 2-methylprop-2-enoate
CID 177433316
[(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate
CID 162998773
[(3aS,4S,6Z,10Z,11aR)-10-(acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 124928787
[(1R,2R,3S,4R,6E,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 163067799
(1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one
CID 14466147
[(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 163014072
[(3aR,4S,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 163014073

Frequently Asked Questions

What is the IUPAC name of [12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate?
The IUPAC name of [12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate (CID 163031533) is [12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate.
What is the SMILES notation for [12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate?
The canonical SMILES for [12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate is CC(=O)OCC1=C2C(OC(=O)C(C)C)CC(C=O)=CCCC3(C)OC3C2OC1=O.
What is the InChIKey of [12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate?
The InChIKey is KHZBZZREMZHCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O8/c1-11(2)19(24)27-15-8-13(9-22)6-5-7-21(4)18(29-21)17-16(15)14(20(25)28-17)10-26-12(3)23/h6,9,11,15,17-18H,5,7-8,10H2,1-4H3.
What are the key properties of [12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate?
[12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate has a molecular weight of 406.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate is sourced from PubChem (CID 163031533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).