[(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

C25H32O8 — CID 86581492

IUPAC[(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
SMILESC/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2OC(=O)/C(C)=C/C)OC1=O
InChIInChI=1S/C25H32O8/c1-7-14(3)21(26)30-13-17-20-18(31-22(27)15(4)8-2)11-16(5)25(29)10-9-24(6,33-25)12-19(20)32-23(17)28/h7-8,12,16,18,29H,9-11,13H2,1-6H3/b14-7+,15-8+,19-12+/t16-,18+,24-,25+/m1/s1
InChIKeySXWMMXLLUPPRDM-MJEOIREYSA-N
MW460.52 g/mol
LogP3.41
Rot. Bonds5

About [(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

[(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 (PubChem CID 86581492) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID86581492
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name[(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
SMILESC/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2OC(=O)/C(C)=C/C)OC1=O
InChIInChI=1S/C25H32O8/c1-7-14(3)21(26)30-13-17-20-18(31-22(27)15(4)8-2)11-16(5)25(29)10-9-24(6,33-25)12-19(20)32-23(17)28/h7-8,12,16,18,29H,9-11,13H2,1-6H3/b14-7+,15-8+,19-12+/t16-,18+,24-,25+/m1/s1
InChIKeySXWMMXLLUPPRDM-MJEOIREYSA-N
XLogP3.41
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(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-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?
The InChIKey is SXWMMXLLUPPRDM-MJEOIREYSA-N. The full InChI is InChI=1S/C25H32O8/c1-7-14(3)21(26)30-13-17-20-18(31-22(27)15(4)8-2)11-16(5)25(29)10-9-24(6,33-25)12-19(20)32-23(17)28/h7-8,12,16,18,29H,9-11,13H2,1-6H3/b14-7+,15-8+,19-12+/t16-,18+,24-,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 460.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 86581492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).