[(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate

C33H42O10 — CID 164625797

IUPAC[(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@@H](O)[C@@](C)(C4=C(C)[C@H](c5ccoc5)CC4=O)[C@H](C(=O)CO)[C@]1(C)[C@@H]32
InChIInChI=1S/C33H42O10/c1-8-16(2)30(39)43-24-12-23(42-18(4)35)31(5)15-41-26-28(31)32(24,6)27(22(37)13-34)33(7,29(26)38)25-17(3)20(11-21(25)36)19-9-10-40-14-19/h8-10,14,20,23-24,26-29,34,38H,11-13,15H2,1-7H3/b16-8+/t20-,23-,24+,26-,27-,28+,29-,31-,32-,33+/m1/s1
InChIKeyOQVCBQNMYWQNEU-VTPUUUTRSA-N
MW598.69 g/mol
LogP3.45
Rot. Bonds7

About [(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate

[(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate (PubChem CID 164625797) has the molecular formula C33H42O10 and a molecular weight of 598.69 g/mol. Its IUPAC name is [(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate
PubChem CID164625797
Molecular FormulaC33H42O10
Molecular Weight598.69 g/mol
Exact Mass598.28
IUPAC Name[(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@@H](O)[C@@](C)(C4=C(C)[C@H](c5ccoc5)CC4=O)[C@H](C(=O)CO)[C@]1(C)[C@@H]32
InChIInChI=1S/C33H42O10/c1-8-16(2)30(39)43-24-12-23(42-18(4)35)31(5)15-41-26-28(31)32(24,6)27(22(37)13-34)33(7,29(26)38)25-17(3)20(11-21(25)36)19-9-10-40-14-19/h8-10,14,20,23-24,26-29,34,38H,11-13,15H2,1-7H3/b16-8+/t20-,23-,24+,26-,27-,28+,29-,31-,32-,33+/m1/s1
InChIKeyOQVCBQNMYWQNEU-VTPUUUTRSA-N
XLogP3.45
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-4-ethoxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate
CID 56950633
[(1R,2R,6S,7S,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-7-(furan-3-yl)-12-hydroxy-1,6,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate
CID 164611707
[(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate
CID 162858727
[(1R,2S,4R,6R,9R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate
CID 162911150
[(1S,2S,6R,8S,11S,12R,13S,16S,17S,19R,20S)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate
CID 162904095
[17-acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-(2-methylbut-2-enoyloxy)-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] benzoate
CID 72960013
[(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate
CID 11513101
[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate
CID 171319582
[(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate
CID 163195533
[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-14-(2,2,2-trideuterioacetyl)oxy-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
CID 169446247
[9,17-diacetyloxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14,21-trioxahexacyclo[11.6.1.14,10.02,11.06,10.016,20]henicosan-19-yl] 2-methylbut-2-enoate
CID 74020939
[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate
CID 101366557

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate (CID 164625797) is [(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@@H](O)[C@@](C)(C4=C(C)[C@H](c5ccoc5)CC4=O)[C@H](C(=O)CO)[C@]1(C)[C@@H]32.
What is the InChIKey of [(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate?
The InChIKey is OQVCBQNMYWQNEU-VTPUUUTRSA-N. The full InChI is InChI=1S/C33H42O10/c1-8-16(2)30(39)43-24-12-23(42-18(4)35)31(5)15-41-26-28(31)32(24,6)27(22(37)13-34)33(7,29(26)38)25-17(3)20(11-21(25)36)19-9-10-40-14-19/h8-10,14,20,23-24,26-29,34,38H,11-13,15H2,1-7H3/b16-8+/t20-,23-,24+,26-,27-,28+,29-,31-,32-,33+/m1/s1.
What are the key properties of [(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate?
[(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate has a molecular weight of 598.69 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,7S,8S,9R,10R,11S,12R)-5-acetyloxy-10-[(3R)-3-(furan-3-yl)-2-methyl-5-oxocyclopenten-1-yl]-11-hydroxy-9-(2-hydroxyacetyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 164625797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).