[(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate

C23H30O8 — CID 6475699

IUPAC[(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate
SMILESCC(=O)O[C@H]1CC/C(C)=C\[C@H]2OC(=O)[C@H]3O[C@]32[C@@H](O)[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@@]12C
InChIInChI=1S/C23H30O8/c1-11-6-8-15(28-13(3)24)22(5)16(29-14(4)25)9-7-12(2)18(22)19(26)23-17(10-11)30-21(27)20(23)31-23/h7,10,15-20,26H,6,8-9H2,1-5H3/b11-10-/t15-,16+,17+,18-,19-,20+,22+,23+/m0/s1
InChIKeyIBEOPEPTZYEDST-RLVJOENKSA-N
MW434.49 g/mol
LogP1.99
Rot. Bonds2

About [(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate

[(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate (PubChem CID 6475699) has the molecular formula C23H30O8 and a molecular weight of 434.49 g/mol. Its IUPAC name is [(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate
PubChem CID6475699
Molecular FormulaC23H30O8
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Name[(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate
SMILESCC(=O)O[C@H]1CC/C(C)=C\[C@H]2OC(=O)[C@H]3O[C@]32[C@@H](O)[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@@]12C
InChIInChI=1S/C23H30O8/c1-11-6-8-15(28-13(3)24)22(5)16(29-14(4)25)9-7-12(2)18(22)19(26)23-17(10-11)30-21(27)20(23)31-23/h7,10,15-20,26H,6,8-9H2,1-5H3/b11-10-/t15-,16+,17+,18-,19-,20+,22+,23+/m0/s1
InChIKeyIBEOPEPTZYEDST-RLVJOENKSA-N
XLogP1.99
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate with MolForge

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Related Compounds

[(1S,3S,4R,7S,8Z,12R,13S,14S)-2,14-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate
CID 177489070
[(1S,2S,3S,7S,8S,9R,10R,12Z,14S,17R)-2,10-diacetyloxy-9-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate
CID 11477661
[(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate
CID 162877670
[(1S,2S,3S,4R,5S,7S,8S,9R,12Z,14S,17R)-2,5,7-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate
CID 162873885
[(1R,2R,3S,4R,5S,7S,8S,9R,12Z,14S,17R)-7,9-diacetyloxy-2-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] propanoate
CID 163041568
[(1R,2R,3S,7S,8R,9S,13S,14R,17S)-7-acetyloxy-13-chloro-2,17-dihydroxy-4,8,17-trimethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadec-4-en-9-yl] propanoate
CID 171119861
[(1S,2R,3S,4R,7S,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate
CID 163186733
(2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-9-propanoyloxy-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate
CID 73003066
(2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl) 3-acetyloxybutanoate
CID 73114238
[(1S,2R,3S,4R,7S,8S,9S,12Z,14S,17R)-2,7-diacetyloxy-8,12,17-trimethyl-16-oxospiro[15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-ene-4,2'-oxirane]-9-yl] acetate
CID 162933792
[(3aS,5aS,6S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 163014836
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 25171948

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate?
The IUPAC name of [(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate (CID 6475699) is [(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate?
The canonical SMILES for [(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate is CC(=O)O[C@H]1CC/C(C)=C\[C@H]2OC(=O)[C@H]3O[C@]32[C@@H](O)[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@@]12C.
What is the InChIKey of [(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate?
The InChIKey is IBEOPEPTZYEDST-RLVJOENKSA-N. The full InChI is InChI=1S/C23H30O8/c1-11-6-8-15(28-13(3)24)22(5)16(29-14(4)25)9-7-12(2)18(22)19(26)23-17(10-11)30-21(27)20(23)31-23/h7,10,15-20,26H,6,8-9H2,1-5H3/b11-10-/t15-,16+,17+,18-,19-,20+,22+,23+/m0/s1.
What are the key properties of [(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate?
[(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate has a molecular weight of 434.49 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,7R,8R,9S,12Z,14R,17S)-7-acetyloxy-2-hydroxy-4,8,12-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl] acetate is sourced from PubChem (CID 6475699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).