(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

C23H30O7 — CID 162871612

IUPAC(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
SMILESC=CC[C@@]12C[C@H](OC)C(=O)C(OC)=C1O[C@H](C)[C@H]2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H30O7/c1-8-9-23-12-17(27-5)19(24)21(29-7)22(23)30-13(2)18(23)14-10-15(25-3)20(28-6)16(11-14)26-4/h8,10-11,13,17-18H,1,9,12H2,2-7H3/t13-,17+,18+,23+/m1/s1
InChIKeyCSKJIGAKZXQTFO-OFBGFOQGSA-N
MW418.49 g/mol
LogP3.62
Rot. Bonds8

About (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

(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 (PubChem CID 162871612) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162871612
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name(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
SMILESC=CC[C@@]12C[C@H](OC)C(=O)C(OC)=C1O[C@H](C)[C@H]2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H30O7/c1-8-9-23-12-17(27-5)19(24)21(29-7)22(23)30-13(2)18(23)14-10-15(25-3)20(28-6)16(11-14)26-4/h8,10-11,13,17-18H,1,9,12H2,2-7H3/t13-,17+,18+,23+/m1/s1
InChIKeyCSKJIGAKZXQTFO-OFBGFOQGSA-N
XLogP3.62
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2R,3S,3aR,5R)-2-[(3,4-dimethoxyphenyl)methoxy]-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 163079137
(2R,3S,3aR,5S)-2-[(3,4-dimethoxyphenyl)methoxy]-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 163079138
(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,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
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
[(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,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
(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
(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
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
(2R,3R)-2-methyl-6-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine
CID 162788288
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@@]12C[C@H](OC)C(=O)C(OC)=C1O[C@H](C)[C@H]2c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is CSKJIGAKZXQTFO-OFBGFOQGSA-N. The full InChI is InChI=1S/C23H30O7/c1-8-9-23-12-17(27-5)19(24)21(29-7)22(23)30-13(2)18(23)14-10-15(25-3)20(28-6)16(11-14)26-4/h8,10-11,13,17-18H,1,9,12H2,2-7H3/t13-,17+,18+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.49 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162871612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).