[(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate

C20H26O8 — CID 11538453

IUPAC[(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC)=C31)O2
InChIInChI=1S/C20H26O8/c1-11(2)16(21)26-14-9-19(4,23)20(24)7-6-18(3,28-20)8-13-15(14)12(10-25-5)17(22)27-13/h8,14,23-24H,1,6-7,9-10H2,2-5H3/b13-8+/t14-,18+,19+,20-/m0/s1
InChIKeyQYCVLCCQAORDAF-JVYLMLIESA-N
MW394.42 g/mol
LogP1.27
Rot. Bonds4

About [(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate

[(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate (PubChem CID 11538453) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is [(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
PubChem CID11538453
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name[(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC)=C31)O2
InChIInChI=1S/C20H26O8/c1-11(2)16(21)26-14-9-19(4,23)20(24)7-6-18(3,28-20)8-13-15(14)12(10-25-5)17(22)27-13/h8,14,23-24H,1,6-7,9-10H2,2-5H3/b13-8+/t14-,18+,19+,20-/m0/s1
InChIKeyQYCVLCCQAORDAF-JVYLMLIESA-N
XLogP1.27
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

Vernolide B
CID 70692803
8alpha-Tigloyloxyhirsutinolide 13-O-acetate
CID 10002209
Vernolide A
CID 70690655
[(1R,2E,8S,10R,11S)-11-hydroxy-6-(hydroxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] (E)-2-methylbut-2-enoate
CID 10384983
8Alpha-Hydroxyhirsutinolide
CID 70690654
[(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 70696890
NCGC00380561-01_C20H26O8_2-Propenoic acid, 2-methyl-, (4S,6R,11E)-2,4,5,6,7,8,9,10-octahydro-6,7-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-7,10-epoxycyclodeca[b]furan-4-yl ester
CID 45782921
Glaucolide M
CID 11612119
[(1R,2E,8S,10R,11S)-8,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl (2E)-3,7-dimethylocta-2,6-dienoate
CID 86581489
[(1R,2E,8S,10R,11S)-11-hydroxy-1,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl (E)-2-methylbut-2-enoate
CID 86581492
[(1R,2E,8S,10R,11S)-11-methoxy-1,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl (E)-2-methylbut-2-enoate
CID 86581493
8alpha-(2-Methylacryloyloxy)hirsutinolide 13-O-acetate
CID 70686496

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate (CID 11538453) is [(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC)=C31)O2.
What is the InChIKey of [(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate?
The InChIKey is QYCVLCCQAORDAF-JVYLMLIESA-N. The full InChI is InChI=1S/C20H26O8/c1-11(2)16(21)26-14-9-19(4,23)20(24)7-6-18(3,28-20)8-13-15(14)12(10-25-5)17(22)27-13/h8,14,23-24H,1,6-7,9-10H2,2-5H3/b13-8+/t14-,18+,19+,20-/m0/s1.
What are the key properties of [(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate?
[(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate has a molecular weight of 394.42 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 11538453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).