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

C21H28O8 — CID 12047423

IUPAC[(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3
InChIInChI=1S/C21H28O8/c1-6-11(2)18(23)28-15-8-20(4)16(26-5)9-21(25,29-20)13(10-22)7-14-17(15)12(3)19(24)27-14/h6-7,14-17,22,25H,3,8-10H2,1-2,4-5H3/b11-6+,13-7-/t14-,15-,16+,17+,20-,21-/m1/s1
InChIKeyHLEQIALHIWJEKM-VYQHQETFSA-N
MW408.45 g/mol
LogP1.17
Rot. Bonds4

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

[(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate (PubChem CID 12047423) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate
PubChem CID12047423
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name[(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3
InChIInChI=1S/C21H28O8/c1-6-11(2)18(23)28-15-8-20(4)16(26-5)9-21(25,29-20)13(10-22)7-14-17(15)12(3)19(24)27-14/h6-7,14-17,22,25H,3,8-10H2,1-2,4-5H3/b11-6+,13-7-/t14-,15-,16+,17+,20-,21-/m1/s1
InChIKeyHLEQIALHIWJEKM-VYQHQETFSA-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 [(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(2Z,4R,8R,9R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-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 5458733
[(1S,2Z,4S,8R,9R,11R)-1-hydroxy-2-(hydroxymethyl)-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 162944446
[(1R,2Z,4R,8R,9R,11R)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate
CID 162944447
[(1S,2Z,4R,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylprop-2-enoate
CID 102461444
[(1R,2Z,4S,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163099940
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (Z)-2-methylbut-2-enoate
CID 14191789
[(3aR,4R,6R,10Z,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162912778
(8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 2-methylbut-2-enoate
CID 3478765
[(1R,2R,4S,6R,8R,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080161
[(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080154
[(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 14191430
[(1R,2Z,4S,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162982463

Frequently Asked Questions

What is the IUPAC name of [(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate (CID 12047423) is [(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)C[C@H](OC)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3.
What is the InChIKey of [(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate?
The InChIKey is HLEQIALHIWJEKM-VYQHQETFSA-N. The full InChI is InChI=1S/C21H28O8/c1-6-11(2)18(23)28-15-8-20(4)16(26-5)9-21(25,29-20)13(10-22)7-14-17(15)12(3)19(24)27-14/h6-7,14-17,22,25H,3,8-10H2,1-2,4-5H3/b11-6+,13-7-/t14-,15-,16+,17+,20-,21-/m1/s1.
What are the key properties of [(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate?
[(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-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 [(1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 12047423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).