[(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

C21H24O9 — CID 177433316

IUPAC[(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
SMILESC=C(C)C(=O)OC1C[C@@]2(CO)O[C@H]2C=C[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C21H24O9/c1-10(2)18(24)27-13-7-21(9-22)14(29-21)5-6-20(4)17(30-20)16-15(13)12(19(25)28-16)8-26-11(3)23/h5-6,13-14,16-17,22H,1,7-9H2,2-4H3/t13?,14-,16-,17+,20+,21-/m0/s1
InChIKeyGJDQYAUSYYHCGW-WOWPTCFPSA-N
MW420.41 g/mol
LogP0.51
Rot. Bonds5

About [(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

[(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 (PubChem CID 177433316) has the molecular formula C21H24O9 and a molecular weight of 420.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID177433316
Molecular FormulaC21H24O9
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Name[(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
SMILESC=C(C)C(=O)OC1C[C@@]2(CO)O[C@H]2C=C[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C21H24O9/c1-10(2)18(24)27-13-7-21(9-22)14(29-21)5-6-20(4)17(30-20)16-15(13)12(19(25)28-16)8-26-11(3)23/h5-6,13-14,16-17,22H,1,7-9H2,2-4H3/t13?,14-,16-,17+,20+,21-/m0/s1
InChIKeyGJDQYAUSYYHCGW-WOWPTCFPSA-N
XLogP0.51
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 50.51
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[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
[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
[(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate
CID 162956888
[(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 163193036
[(6Z,10Z)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 22298494
[(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 101288309
[(4S,6E,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 162859492
[6-(acetyloxymethyl)-10-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylbut-2-enoate
CID 162895470
[(4R,6Z,8R,10S)-8-acetyloxy-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 162859491

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)C(=O)OC1C[C@@]2(CO)O[C@H]2C=C[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12.
What is the InChIKey of [(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?
The InChIKey is GJDQYAUSYYHCGW-WOWPTCFPSA-N. The full InChI is InChI=1S/C21H24O9/c1-10(2)18(24)27-13-7-21(9-22)14(29-21)5-6-20(4)17(30-20)16-15(13)12(19(25)28-16)8-26-11(3)23/h5-6,13-14,16-17,22H,1,7-9H2,2-4H3/t13?,14-,16-,17+,20+,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 420.41 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 177433316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).