(1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione

C22H26O6 — CID 131675465

IUPAC(1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
SMILESC=CCC12C=C(OC)C(=O)[C@H](C1=O)C(c1cc(OC)c(OC)c(OC)c1)C2C
InChIInChI=1S/C22H26O6/c1-7-8-22-11-16(27-5)19(23)18(21(22)24)17(12(22)2)13-9-14(25-3)20(28-6)15(10-13)26-4/h7,9-12,17-18H,1,8H2,2-6H3/t12?,17?,18-,22?/m1/s1
InChIKeyOKURGHZJDGLSIP-QGQXLKPGSA-N
MW386.44 g/mol
LogP3.31
Rot. Bonds7

About (1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione

(1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione (PubChem CID 131675465) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione.

Molecular Properties

Compound Name(1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
PubChem CID131675465
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
SMILESC=CCC12C=C(OC)C(=O)[C@H](C1=O)C(c1cc(OC)c(OC)c(OC)c1)C2C
InChIInChI=1S/C22H26O6/c1-7-8-22-11-16(27-5)19(23)18(21(22)24)17(12(22)2)13-9-14(25-3)20(28-6)15(10-13)26-4/h7,9-12,17-18H,1,8H2,2-6H3/t12?,17?,18-,22?/m1/s1
InChIKeyOKURGHZJDGLSIP-QGQXLKPGSA-N
XLogP3.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,5R,6R,7S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
CID 124893979
(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
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-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 162910640
(2S,3R,3aR)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
CID 162895286
[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,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
(1R,5R,6R,7R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
CID 3083438
(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
(1S,4S,5R,6R,7S)-3-[(2R)-but-3-en-2-yl]-4-hydroxy-1-methoxy-7-methyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one
CID 162963831
(2R,3S,3aS,5S)-5,7-dimethoxy-2-methyl-3a-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 162871612
(5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone
CID 16658624

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
The IUPAC name of (1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione (CID 131675465) is (1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione.
What is the SMILES notation for (1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
The canonical SMILES for (1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione is C=CCC12C=C(OC)C(=O)[C@H](C1=O)C(c1cc(OC)c(OC)c(OC)c1)C2C.
What is the InChIKey of (1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
The InChIKey is OKURGHZJDGLSIP-QGQXLKPGSA-N. The full InChI is InChI=1S/C22H26O6/c1-7-8-22-11-16(27-5)19(23)18(21(22)24)17(12(22)2)13-9-14(25-3)20(28-6)15(10-13)26-4/h7,9-12,17-18H,1,8H2,2-6H3/t12?,17?,18-,22?/m1/s1.
What are the key properties of (1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione?
(1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione has a molecular weight of 386.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione is sourced from PubChem (CID 131675465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).