(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

C21H24O7 — CID 101282029

IUPAC(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
SMILESC=CC[C@@]12C=C(O)C(=O)[C@@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@H]1C)[C@@H]2O
InChIInChI=1S/C21H24O7/c1-5-6-20-9-13(22)18(23)21(26-4,19(20)24)16(11(20)2)12-7-14(25-3)17-15(8-12)27-10-28-17/h5,7-9,11,16,19,22,24H,1,6,10H2,2-4H3/t11-,16+,19-,20-,21+/m1/s1
InChIKeyDVNOGPNETZYAGV-ADEHSVNUSA-N
MW388.42 g/mol
LogP2.49
Rot. Bonds5

About (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

(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 (PubChem CID 101282029) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101282029
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name(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
SMILESC=CC[C@@]12C=C(O)C(=O)[C@@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@H]1C)[C@@H]2O
InChIInChI=1S/C21H24O7/c1-5-6-20-9-13(22)18(23)21(26-4,19(20)24)16(11(20)2)12-7-14(25-3)17-15(8-12)27-10-28-17/h5,7-9,11,16,19,22,24H,1,6,10H2,2-4H3/t11-,16+,19-,20-,21+/m1/s1
InChIKeyDVNOGPNETZYAGV-ADEHSVNUSA-N
XLogP2.49
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

[(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
(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
(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
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,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,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
(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
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
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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@@]12C=C(O)C(=O)[C@@](OC)([C@H](c3cc(OC)c4c(c3)OCO4)[C@H]1C)[C@@H]2O.
What is the InChIKey of (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?
The InChIKey is DVNOGPNETZYAGV-ADEHSVNUSA-N. The full InChI is InChI=1S/C21H24O7/c1-5-6-20-9-13(22)18(23)21(26-4,19(20)24)16(11(20)2)12-7-14(25-3)17-15(8-12)27-10-28-17/h5,7-9,11,16,19,22,24H,1,6,10H2,2-4H3/t11-,16+,19-,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 388.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101282029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).