methyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate

C24H30O9 — CID 163195331

IUPACmethyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate
SMILESC=C(C)[C@H]1C/C=C2\C(=O)O[C@H](C[C@](C)(O)/C=C3/C=C(C(=O)OC)[C@@](OC)(C1)O3)[C@H]2OC(C)=O
InChIInChI=1S/C24H30O9/c1-13(2)15-7-8-17-20(31-14(3)25)19(32-21(17)26)12-23(4,28)11-16-9-18(22(27)29-5)24(10-15,30-6)33-16/h8-9,11,15,19-20,28H,1,7,10,12H2,2-6H3/b16-11-,17-8-/t15-,19+,20-,23+,24+/m0/s1
InChIKeyVHZXGBMYLQSTOY-PVRURANWSA-N
MW462.50 g/mol
LogP2.25
Rot. Bonds4

About methyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate

methyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate (PubChem CID 163195331) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is methyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate.

Molecular Properties

Compound Namemethyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate
PubChem CID163195331
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Namemethyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate
SMILESC=C(C)[C@H]1C/C=C2\C(=O)O[C@H](C[C@](C)(O)/C=C3/C=C(C(=O)OC)[C@@](OC)(C1)O3)[C@H]2OC(C)=O
InChIInChI=1S/C24H30O9/c1-13(2)15-7-8-17-20(31-14(3)25)19(32-21(17)26)12-23(4,28)11-16-9-18(22(27)29-5)24(10-15,30-6)33-16/h8-9,11,15,19-20,28H,1,7,10,12H2,2-6H3/b16-11-,17-8-/t15-,19+,20-,23+,24+/m0/s1
InChIKeyVHZXGBMYLQSTOY-PVRURANWSA-N
XLogP2.25
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate with MolForge

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Related Compounds

8alpha-Tigloyloxyhirsutinolide 13-O-acetate
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Vernolide A
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[(1R,2E,8S,10R,11S)-11-hydroxy-6-(hydroxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] (E)-2-methylbut-2-enoate
CID 10384983
[(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3,7-dimethyloct-6-enoate
CID 86581491
[(1R,2E,8S,10R,11S)-11-hydroxy-1,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl (E)-2-methylbut-2-enoate
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[(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 2-propylpentanoate
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8alpha-(2-Methylacryloyloxy)hirsutinolide
CID 102064544
Liatrin
CID 5281476
(1R,2E,8S,10R,11S)-8-hydroxy-6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one
CID 70696889
[(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl (E)-2-methylbut-2-enoate
CID 81689912
[(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl 3-methylbut-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate?
The IUPAC name of methyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate (CID 163195331) is methyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate.
What is the SMILES notation for methyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate?
The canonical SMILES for methyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate is C=C(C)[C@H]1C/C=C2\C(=O)O[C@H](C[C@](C)(O)/C=C3/C=C(C(=O)OC)[C@@](OC)(C1)O3)[C@H]2OC(C)=O.
What is the InChIKey of methyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate?
The InChIKey is VHZXGBMYLQSTOY-PVRURANWSA-N. The full InChI is InChI=1S/C24H30O9/c1-13(2)15-7-8-17-20(31-14(3)25)19(32-21(17)26)12-23(4,28)11-16-9-18(22(27)29-5)24(10-15,30-6)33-16/h8-9,11,15,19-20,28H,1,7,10,12H2,2-6H3/b16-11-,17-8-/t15-,19+,20-,23+,24+/m0/s1.
What are the key properties of methyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate?
methyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate has a molecular weight of 462.50 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z,3S,5R,8Z,11S,13R,17S)-17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate is sourced from PubChem (CID 163195331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).