[(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 3,7-dimethyloct-6-enoate

C25H36O7 — CID 86581491

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 3,7-dimethyloct-6-enoate
SMILESCC(C)=CCCC(C)CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
InChIInChI=1S/C25H36O7/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/h7,13,16-17,19,26,29H,6,8-12,14H2,1-5H3/b20-13+/t16?,17-,19+,24-,25+/m1/s1
InChIKeyWGAPKYMQPYDYDY-LGMBXOECSA-N
MW448.56 g/mol
LogP3.70
Rot. Bonds7

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 3,7-dimethyloct-6-enoate

[(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 3,7-dimethyloct-6-enoate (PubChem CID 86581491) has the molecular formula C25H36O7 and a molecular weight of 448.56 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 3,7-dimethyloct-6-enoate.

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 3,7-dimethyloct-6-enoate
PubChem CID86581491
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
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 3,7-dimethyloct-6-enoate
SMILESCC(C)=CCCC(C)CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
InChIInChI=1S/C25H36O7/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/h7,13,16-17,19,26,29H,6,8-12,14H2,1-5H3/b20-13+/t16?,17-,19+,24-,25+/m1/s1
InChIKeyWGAPKYMQPYDYDY-LGMBXOECSA-N
XLogP3.70
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 3,7-dimethyloct-6-enoate 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 3,7-dimethyloct-6-enoate?
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 3,7-dimethyloct-6-enoate (CID 86581491) 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 3,7-dimethyloct-6-enoate.
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 3,7-dimethyloct-6-enoate?
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 3,7-dimethyloct-6-enoate is CC(C)=CCCC(C)CC(=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 3,7-dimethyloct-6-enoate?
The InChIKey is WGAPKYMQPYDYDY-LGMBXOECSA-N. The full InChI is InChI=1S/C25H36O7/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/h7,13,16-17,19,26,29H,6,8-12,14H2,1-5H3/b20-13+/t16?,17-,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 3,7-dimethyloct-6-enoate?
[(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 3,7-dimethyloct-6-enoate has a molecular weight of 448.56 g/mol, XLogP of 3.70, 7 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 3,7-dimethyloct-6-enoate is sourced from PubChem (CID 86581491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).