[(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

C25H34O7 — CID 86581489

IUPAC[(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
SMILESCC(C)=CCC/C(C)=C/C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
InChIInChI=1S/C25H34O7/c1-15(2)7-6-8-16(3)11-21(27)30-14-18-22-19(26)12-17(4)25(29)10-9-24(5,32-25)13-20(22)31-23(18)28/h7,11,13,17,19,26,29H,6,8-10,12,14H2,1-5H3/b16-11+,20-13+/t17-,19+,24-,25+/m1/s1
InChIKeyHNEGIAHZLMYTNL-GAEBNKLVSA-N
MW446.54 g/mol
LogP3.62
Rot. Bonds6

About [(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

[(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 (PubChem CID 86581489) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID86581489
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name[(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
SMILESCC(C)=CCC/C(C)=C/C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
InChIInChI=1S/C25H34O7/c1-15(2)7-6-8-16(3)11-21(27)30-14-18-22-19(26)12-17(4)25(29)10-9-24(5,32-25)13-20(22)31-23(18)28/h7,11,13,17,19,26,29H,6,8-10,12,14H2,1-5H3/b16-11+,20-13+/t17-,19+,24-,25+/m1/s1
InChIKeyHNEGIAHZLMYTNL-GAEBNKLVSA-N
XLogP3.62
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)=CCC/C(C)=C/C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O.
What is the InChIKey of [(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?
The InChIKey is HNEGIAHZLMYTNL-GAEBNKLVSA-N. The full InChI is InChI=1S/C25H34O7/c1-15(2)7-6-8-16(3)11-21(27)30-14-18-22-19(26)12-17(4)25(29)10-9-24(5,32-25)13-20(22)31-23(18)28/h7,11,13,17,19,26,29H,6,8-10,12,14H2,1-5H3/b16-11+,20-13+/t17-,19+,24-,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 446.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 86581489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).