(1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one

C20H20O6 — CID 132561205

IUPAC(1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
SMILESC=CC[C@@]12C[C@@]3(OCOC3=CC1=O)[C@@H](C)[C@@H]2c1cc(O)c2c(c1)OCO2
InChIInChI=1S/C20H20O6/c1-3-4-19-8-20(16(7-15(19)22)24-10-26-20)11(2)17(19)12-5-13(21)18-14(6-12)23-9-25-18/h3,5-7,11,17,21H,1,4,8-10H2,2H3/t11-,17+,19+,20+/m0/s1
InChIKeyVDUSKXGWUNCQNY-GUDLYQINSA-N
MW356.37 g/mol
LogP3.02
Rot. Bonds3

About (1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one

(1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one (PubChem CID 132561205) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one.

Molecular Properties

Compound Name(1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
PubChem CID132561205
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
SMILESC=CC[C@@]12C[C@@]3(OCOC3=CC1=O)[C@@H](C)[C@@H]2c1cc(O)c2c(c1)OCO2
InChIInChI=1S/C20H20O6/c1-3-4-19-8-20(16(7-15(19)22)24-10-26-20)11(2)17(19)12-5-13(21)18-14(6-12)23-9-25-18/h3,5-7,11,17,21H,1,4,8-10H2,2H3/t11-,17+,19+,20+/m0/s1
InChIKeyVDUSKXGWUNCQNY-GUDLYQINSA-N
XLogP3.02
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one with MolForge

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Related Compounds

(1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
CID 126695398
(1R,2R,3R,5S,6S,7R)-2-hydroxy-1,3-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-5-prop-2-enylbicyclo[3.2.1]octan-8-one
CID 162926119
(2R,3S,3aS,5R)-5-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 44576117
(1R,5S,6R,7S,8R)-3,8-dihydroxy-1-methoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 101282029
[(1S,5R,6S,7R,8S)-3-hydroxy-5-methoxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-4-oxo-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
CID 162926798
4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one
CID 162969275
(1S,2S,3R,5S,6S,7R,8S)-1,3-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-5-prop-2-enylbicyclo[3.2.1]octane-2,8-diol
CID 162930034
2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 600366
3-(7-hydroxy-1,3-benzodioxol-5-yl)butanal
CID 117297272
(1S,5S,6R,7R,8S)-8-hydroxy-3-methoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 101282030
(1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
CID 101064063
(1R,5S,6R,7S)-1,5-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
CID 162853505

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one?
The IUPAC name of (1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one (CID 132561205) is (1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one.
What is the SMILES notation for (1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one?
The canonical SMILES for (1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one is C=CC[C@@]12C[C@@]3(OCOC3=CC1=O)[C@@H](C)[C@@H]2c1cc(O)c2c(c1)OCO2.
What is the InChIKey of (1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one?
The InChIKey is VDUSKXGWUNCQNY-GUDLYQINSA-N. The full InChI is InChI=1S/C20H20O6/c1-3-4-19-8-20(16(7-15(19)22)24-10-26-20)11(2)17(19)12-5-13(21)18-14(6-12)23-9-25-18/h3,5-7,11,17,21H,1,4,8-10H2,2H3/t11-,17+,19+,20+/m0/s1.
What are the key properties of (1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one?
(1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one has a molecular weight of 356.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one is sourced from PubChem (CID 132561205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).