[(1S,2Z,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate

C21H28O8 — CID 162879195

IUPAC[(1S,2Z,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(OC)C[C@@H](O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3
InChIInChI=1S/C21H28O8/c1-6-11(2)18(24)28-15-8-20(4)16(23)9-21(26-5,29-20)13(10-22)7-14-17(15)12(3)19(25)27-14/h6-7,14-17,22-23H,3,8-10H2,1-2,4-5H3/b11-6-,13-7-/t14-,15+,16+,17-,20-,21-/m0/s1
InChIKeyMEJPFLKDAHVOFR-QJYIFRKLSA-N
MW408.45 g/mol
LogP1.17
Rot. Bonds4

About [(1S,2Z,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate

[(1S,2Z,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162879195) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(1S,2Z,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2Z,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID162879195
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name[(1S,2Z,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(OC)C[C@@H](O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3
InChIInChI=1S/C21H28O8/c1-6-11(2)18(24)28-15-8-20(4)16(23)9-21(26-5,29-20)13(10-22)7-14-17(15)12(3)19(25)27-14/h6-7,14-17,22-23H,3,8-10H2,1-2,4-5H3/b11-6-,13-7-/t14-,15+,16+,17-,20-,21-/m0/s1
InChIKeyMEJPFLKDAHVOFR-QJYIFRKLSA-N
XLogP1.17
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2Z,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-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,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2Z,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate (CID 162879195) is [(1S,2Z,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2Z,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2Z,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(OC)C[C@@H](O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3.
What is the InChIKey of [(1S,2Z,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is MEJPFLKDAHVOFR-QJYIFRKLSA-N. The full InChI is InChI=1S/C21H28O8/c1-6-11(2)18(24)28-15-8-20(4)16(23)9-21(26-5,29-20)13(10-22)7-14-17(15)12(3)19(25)27-14/h6-7,14-17,22-23H,3,8-10H2,1-2,4-5H3/b11-6-,13-7-/t14-,15+,16+,17-,20-,21-/m0/s1.
What are the key properties of [(1S,2Z,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate?
[(1S,2Z,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 408.45 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z,4S,8R,9R,11S,12R)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162879195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).