[(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

C23H28O10 — CID 45359856

IUPAC[(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
SMILESCC(=O)OCC1=C2C(OC(=O)C(C)C)C[C@@]3(COC(C)=O)O[C@H]3/C=C\[C@@]3(C)O[C@@H]3[C@H]2OC1=O
InChIInChI=1S/C23H28O10/c1-11(2)20(26)30-15-8-23(10-29-13(4)25)16(32-23)6-7-22(5)19(33-22)18-17(15)14(21(27)31-18)9-28-12(3)24/h6-7,11,15-16,18-19H,8-10H2,1-5H3/b7-6-/t15?,16-,18-,19+,22+,23-/m0/s1
InChIKeyOKZUMIKPSHJYTI-NORGCPHFSA-N
MW464.47 g/mol
LogP1.16
Rot. Bonds6

About [(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

[(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 (PubChem CID 45359856) has the molecular formula C23H28O10 and a molecular weight of 464.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID45359856
Molecular FormulaC23H28O10
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name[(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
SMILESCC(=O)OCC1=C2C(OC(=O)C(C)C)C[C@@]3(COC(C)=O)O[C@H]3/C=C\[C@@]3(C)O[C@@H]3[C@H]2OC1=O
InChIInChI=1S/C23H28O10/c1-11(2)20(26)30-15-8-23(10-29-13(4)25)16(32-23)6-7-22(5)19(33-22)18-17(15)14(21(27)31-18)9-28-12(3)24/h6-7,11,15-16,18-19H,8-10H2,1-5H3/b7-6-/t15?,16-,18-,19+,22+,23-/m0/s1
InChIKeyOKZUMIKPSHJYTI-NORGCPHFSA-N
XLogP1.16
TPSA130.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OCC1=C2C(OC(=O)C(C)C)C[C@@]3(COC(C)=O)O[C@H]3/C=C\[C@@]3(C)O[C@@H]3[C@H]2OC1=O.
What is the InChIKey of [(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?
The InChIKey is OKZUMIKPSHJYTI-NORGCPHFSA-N. The full InChI is InChI=1S/C23H28O10/c1-11(2)20(26)30-15-8-23(10-29-13(4)25)16(32-23)6-7-22(5)19(33-22)18-17(15)14(21(27)31-18)9-28-12(3)24/h6-7,11,15-16,18-19H,8-10H2,1-5H3/b7-6-/t15?,16-,18-,19+,22+,23-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 464.47 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 45359856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).