[(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

C25H32O9 — CID 44634613

IUPAC[(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)[C@@H]3C/C=C(\C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12)C[C@@](O)(C(C)C)C(=O)O3
InChIInChI=1S/C25H32O9/c1-13(2)25(31)11-16-5-6-18(34-24(25)30)14(3)9-19-21(15(4)22(28)32-19)20(10-16)33-23(29)17(12-27)7-8-26/h5,7,9,13,18-21,26-27,31H,4,6,8,10-12H2,1-3H3/b14-9-,16-5+,17-7+/t18-,19+,20+,21-,25+/m0/s1
InChIKeyLVPAEFGBCPIOTJ-RGENRWRRSA-N
MW476.52 g/mol
LogP1.28
Rot. Bonds5

About [(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

[(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate (PubChem CID 44634613) has the molecular formula C25H32O9 and a molecular weight of 476.52 g/mol. Its IUPAC name is [(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate.

Molecular Properties

Compound Name[(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
PubChem CID44634613
Molecular FormulaC25H32O9
Molecular Weight476.52 g/mol
Exact Mass476.20
IUPAC Name[(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)[C@@H]3C/C=C(\C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12)C[C@@](O)(C(C)C)C(=O)O3
InChIInChI=1S/C25H32O9/c1-13(2)25(31)11-16-5-6-18(34-24(25)30)14(3)9-19-21(15(4)22(28)32-19)20(10-16)33-23(29)17(12-27)7-8-26/h5,7,9,13,18-21,26-27,31H,4,6,8,10-12H2,1-3H3/b14-9-,16-5+,17-7+/t18-,19+,20+,21-,25+/m0/s1
InChIKeyLVPAEFGBCPIOTJ-RGENRWRRSA-N
XLogP1.28
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 51.28
H-Bond Donors ≤ 53
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'}

Analyze [(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate?
The IUPAC name of [(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate (CID 44634613) is [(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate.
What is the SMILES notation for [(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate?
The canonical SMILES for [(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate is C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H]3C/C=C(\C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12)C[C@@](O)(C(C)C)C(=O)O3.
What is the InChIKey of [(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate?
The InChIKey is LVPAEFGBCPIOTJ-RGENRWRRSA-N. The full InChI is InChI=1S/C25H32O9/c1-13(2)25(31)11-16-5-6-18(34-24(25)30)14(3)9-19-21(15(4)22(28)32-19)20(10-16)33-23(29)17(12-27)7-8-26/h5,7,9,13,18-21,26-27,31H,4,6,8,10-12H2,1-3H3/b14-9-,16-5+,17-7+/t18-,19+,20+,21-,25+/m0/s1.
What are the key properties of [(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate?
[(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate has a molecular weight of 476.52 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z,4R,8R,9R,11Z,13R)-13-hydroxy-2-methyl-7-methylidene-6,14-dioxo-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-dien-9-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 44634613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).