(1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one

C20H22O6 — CID 23281533

IUPAC(1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
SMILESC=CC[C@@]12C=C(OC)C(=O)[C@](O)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@H]2O
InChIInChI=1S/C20H22O6/c1-4-7-19-9-15(24-3)17(21)20(23,18(19)22)16(11(19)2)12-5-6-13-14(8-12)26-10-25-13/h4-6,8-9,11,16,18,22-23H,1,7,10H2,2-3H3/t11-,16+,18+,19-,20-/m1/s1
InChIKeyARJPOKJXTYKNPF-BBVNAPLLSA-N
MW358.39 g/mol
LogP1.92
Rot. Bonds4

About (1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one

(1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 23281533) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID23281533
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
SMILESC=CC[C@@]12C=C(OC)C(=O)[C@](O)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@H]2O
InChIInChI=1S/C20H22O6/c1-4-7-19-9-15(24-3)17(21)20(23,18(19)22)16(11(19)2)12-5-6-13-14(8-12)26-10-25-13/h4-6,8-9,11,16,18,22-23H,1,7,10H2,2-3H3/t11-,16+,18+,19-,20-/m1/s1
InChIKeyARJPOKJXTYKNPF-BBVNAPLLSA-N
XLogP1.92
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one with MolForge

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Related Compounds

7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 73095608
(1R,5S,6R,7S,8R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 163068140
(1S,5R,6R,7R,8S)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 162860299
7-(1,3-benzodioxol-5-yl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 14132415
(1S,2R,5R,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-diol
CID 162919781
7-(1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-diol
CID 163026380
7-(1,3-benzodioxol-5-yl)-8-hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octan-2-one
CID 163047324
(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,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
8-hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-en-2-one
CID 162950013
(1S,5R,6R,7R,8R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 162937219
(1R,6R,7R,8R,9S)-8-(1,3-benzodioxol-5-yl)-9-hydroxy-1,4-dimethoxy-7-methyl-5-prop-2-enyl-2-oxabicyclo[4.2.1]non-4-en-3-one
CID 162998508

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one (CID 23281533) is (1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one is C=CC[C@@]12C=C(OC)C(=O)[C@](O)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@H]2O.
What is the InChIKey of (1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is ARJPOKJXTYKNPF-BBVNAPLLSA-N. The full InChI is InChI=1S/C20H22O6/c1-4-7-19-9-15(24-3)17(21)20(23,18(19)22)16(11(19)2)12-5-6-13-14(8-12)26-10-25-13/h4-6,8-9,11,16,18,22-23H,1,7,10H2,2-3H3/t11-,16+,18+,19-,20-/m1/s1.
What are the key properties of (1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one?
(1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 358.39 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7S,8S)-7-(1,3-benzodioxol-5-yl)-1,8-dihydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 23281533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).