[(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate

C24H32O7 — CID 162965665

IUPAC[(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
SMILESC=CC[C@@]12C=C(OC)[C@@H](O)[C@@](OC)([C@H](c3ccc(OC)c(OC)c3)[C@H]1C)[C@@H]2OC(C)=O
InChIInChI=1S/C24H32O7/c1-8-11-23-13-19(29-6)21(26)24(30-7,22(23)31-15(3)25)20(14(23)2)16-9-10-17(27-4)18(12-16)28-5/h8-10,12-14,20-22,26H,1,11H2,2-7H3/t14-,20+,21-,22-,23-,24+/m1/s1
InChIKeyONPZKIHRKFLHIX-JSKGSTKVSA-N
MW432.51 g/mol
LogP3.22
Rot. Bonds8

About [(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate

[(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate (PubChem CID 162965665) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is [(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate.

Molecular Properties

Compound Name[(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
PubChem CID162965665
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name[(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
SMILESC=CC[C@@]12C=C(OC)[C@@H](O)[C@@](OC)([C@H](c3ccc(OC)c(OC)c3)[C@H]1C)[C@@H]2OC(C)=O
InChIInChI=1S/C24H32O7/c1-8-11-23-13-19(29-6)21(26)24(30-7,22(23)31-15(3)25)20(14(23)2)16-9-10-17(27-4)18(12-16)28-5/h8-10,12-14,20-22,26H,1,11H2,2-7H3/t14-,20+,21-,22-,23-,24+/m1/s1
InChIKeyONPZKIHRKFLHIX-JSKGSTKVSA-N
XLogP3.22
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
[3,5-dimethoxy-7-methyl-4-oxo-1-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)-8-bicyclo[3.2.1]oct-2-enyl] acetate
CID 162946769
(1S,5R,6R,7R,8R)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 162910640
[(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate
CID 10691541
[(1R,5S,6R,7R,8S)-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
CID 3083437
(1R,4R,5R,6S,7R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3-methoxy-4,7-dimethyl-1-prop-2-enylbicyclo[3.2.1]oct-2-en-8-one
CID 162870932
(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
(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
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
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
(1S,2S,5S,6S,7R,8S)-1,5-dimethoxy-6-methyl-3-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-diol
CID 45487137

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate?
The IUPAC name of [(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate (CID 162965665) is [(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate.
What is the SMILES notation for [(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate?
The canonical SMILES for [(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate is C=CC[C@@]12C=C(OC)[C@@H](O)[C@@](OC)([C@H](c3ccc(OC)c(OC)c3)[C@H]1C)[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate?
The InChIKey is ONPZKIHRKFLHIX-JSKGSTKVSA-N. The full InChI is InChI=1S/C24H32O7/c1-8-11-23-13-19(29-6)21(26)24(30-7,22(23)31-15(3)25)20(14(23)2)16-9-10-17(27-4)18(12-16)28-5/h8-10,12-14,20-22,26H,1,11H2,2-7H3/t14-,20+,21-,22-,23-,24+/m1/s1.
What are the key properties of [(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate?
[(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate has a molecular weight of 432.51 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate is sourced from PubChem (CID 162965665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).