[(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

C26H34O8 — CID 86581493

IUPAC[(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
SMILESC/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](OC)(O3)[C@H](C)C[C@@H]2OC(=O)/C(C)=C/C)OC1=O
InChIInChI=1S/C26H34O8/c1-8-15(3)22(27)31-14-18-21-19(32-23(28)16(4)9-2)12-17(5)26(30-7)11-10-25(6,34-26)13-20(21)33-24(18)29/h8-9,13,17,19H,10-12,14H2,1-7H3/b15-8+,16-9+,20-13+/t17-,19+,25-,26+/m1/s1
InChIKeySIFJILBMCXMOIY-PWYNCQELSA-N
MW474.55 g/mol
LogP4.06
Rot. Bonds6

About [(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

[(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 (PubChem CID 86581493) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID86581493
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name[(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
SMILESC/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](OC)(O3)[C@H](C)C[C@@H]2OC(=O)/C(C)=C/C)OC1=O
InChIInChI=1S/C26H34O8/c1-8-15(3)22(27)31-14-18-21-19(32-23(28)16(4)9-2)12-17(5)26(30-7)11-10-25(6,34-26)13-20(21)33-24(18)29/h8-9,13,17,19H,10-12,14H2,1-7H3/b15-8+,16-9+,20-13+/t17-,19+,25-,26+/m1/s1
InChIKeySIFJILBMCXMOIY-PWYNCQELSA-N
XLogP4.06
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](OC)(O3)[C@H](C)C[C@@H]2OC(=O)/C(C)=C/C)OC1=O.
What is the InChIKey of [(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?
The InChIKey is SIFJILBMCXMOIY-PWYNCQELSA-N. The full InChI is InChI=1S/C26H34O8/c1-8-15(3)22(27)31-14-18-21-19(32-23(28)16(4)9-2)12-17(5)26(30-7)11-10-25(6,34-26)13-20(21)33-24(18)29/h8-9,13,17,19H,10-12,14H2,1-7H3/b15-8+,16-9+,20-13+/t17-,19+,25-,26+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 474.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 86581493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).