[8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate

C32H44O9 — CID 162868790

IUPAC[8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
SMILESCC=C(C)C(=O)OCC1(C)C2C3C=C(COC(C)=O)CC4(O)C(=O)C(C)=CC4C3(O)C(C)CC21OC(=O)C(C)CC
InChIInChI=1S/C32H44O9/c1-9-17(3)27(35)40-16-29(8)25-23-12-22(15-39-21(7)33)14-30(37)24(11-19(5)26(30)34)32(23,38)20(6)13-31(25,29)41-28(36)18(4)10-2/h9,11-12,18,20,23-25,37-38H,10,13-16H2,1-8H3
InChIKeyMUVAUVCBWUYMCT-UHFFFAOYSA-N
MW572.70 g/mol
LogP3.62
Rot. Bonds8

About [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate

[8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate (PubChem CID 162868790) has the molecular formula C32H44O9 and a molecular weight of 572.70 g/mol. Its IUPAC name is [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate.

Molecular Properties

Compound Name[8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
PubChem CID162868790
Molecular FormulaC32H44O9
Molecular Weight572.70 g/mol
Exact Mass572.30
IUPAC Name[8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
SMILESCC=C(C)C(=O)OCC1(C)C2C3C=C(COC(C)=O)CC4(O)C(=O)C(C)=CC4C3(O)C(C)CC21OC(=O)C(C)CC
InChIInChI=1S/C32H44O9/c1-9-17(3)27(35)40-16-29(8)25-23-12-22(15-39-21(7)33)14-30(37)24(11-19(5)26(30)34)32(23,38)20(6)13-31(25,29)41-28(36)18(4)10-2/h9,11-12,18,20,23-25,37-38H,10,13-16H2,1-8H3
InChIKeyMUVAUVCBWUYMCT-UHFFFAOYSA-N
XLogP3.62
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.70
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate?
The IUPAC name of [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate (CID 162868790) is [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate.
What is the SMILES notation for [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate?
The canonical SMILES for [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate is CC=C(C)C(=O)OCC1(C)C2C3C=C(COC(C)=O)CC4(O)C(=O)C(C)=CC4C3(O)C(C)CC21OC(=O)C(C)CC.
What is the InChIKey of [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate?
The InChIKey is MUVAUVCBWUYMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O9/c1-9-17(3)27(35)40-16-29(8)25-23-12-22(15-39-21(7)33)14-30(37)24(11-19(5)26(30)34)32(23,38)20(6)13-31(25,29)41-28(36)18(4)10-2/h9,11-12,18,20,23-25,37-38H,10,13-16H2,1-8H3.
What are the key properties of [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate?
[8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate has a molecular weight of 572.70 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,15-trimethyl-12-(2-methylbut-2-enoyloxymethyl)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate is sourced from PubChem (CID 162868790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).