[(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 2-propylpentanoate

C23H34O7 — CID 86581636

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 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
InChIInChI=1S/C23H34O7/c1-5-7-15(8-6-2)20(25)28-13-16-19-17(24)11-14(3)23(27)10-9-22(4,30-23)12-18(19)29-21(16)26/h12,14-15,17,24,27H,5-11,13H2,1-4H3/b18-12+/t14-,17+,22-,23+/m1/s1
InChIKeyAZFWOTIVXVKTGN-JOCZCXJSSA-N
MW422.52 g/mol
LogP3.14
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 2-propylpentanoate

[(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 2-propylpentanoate (PubChem CID 86581636) has the molecular formula C23H34O7 and a molecular weight of 422.52 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 2-propylpentanoate.

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 2-propylpentanoate
PubChem CID86581636
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
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 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
InChIInChI=1S/C23H34O7/c1-5-7-15(8-6-2)20(25)28-13-16-19-17(24)11-14(3)23(27)10-9-22(4,30-23)12-18(19)29-21(16)26/h12,14-15,17,24,27H,5-11,13H2,1-4H3/b18-12+/t14-,17+,22-,23+/m1/s1
InChIKeyAZFWOTIVXVKTGN-JOCZCXJSSA-N
XLogP3.14
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-propylpentanoate 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 2-propylpentanoate?
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 2-propylpentanoate (CID 86581636) 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 2-propylpentanoate.
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 2-propylpentanoate?
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 2-propylpentanoate is CCCC(CCC)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 2-propylpentanoate?
The InChIKey is AZFWOTIVXVKTGN-JOCZCXJSSA-N. The full InChI is InChI=1S/C23H34O7/c1-5-7-15(8-6-2)20(25)28-13-16-19-17(24)11-14(3)23(27)10-9-22(4,30-23)12-18(19)29-21(16)26/h12,14-15,17,24,27H,5-11,13H2,1-4H3/b18-12+/t14-,17+,22-,23+/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 2-propylpentanoate?
[(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 2-propylpentanoate has a molecular weight of 422.52 g/mol, XLogP of 3.14, 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 2-propylpentanoate is sourced from PubChem (CID 86581636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).