(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

C23H30O7 — CID 163079138

IUPAC(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
SMILESC=CC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@@H](OCc1ccc(OC)c(OC)c1)[C@H]2C
InChIInChI=1S/C23H30O7/c1-7-10-23-12-18(27-5)19(24)20(28-6)21(23)30-22(14(23)2)29-13-15-8-9-16(25-3)17(11-15)26-4/h7-9,11,14,18,22H,1,10,12-13H2,2-6H3/t14-,18+,22-,23-/m1/s1
InChIKeyGDCRMHZQKAQBBE-LHBYOMRUSA-N
MW418.49 g/mol
LogP3.62
Rot. Bonds9

About (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

(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 (PubChem CID 163079138) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163079138
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name(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
SMILESC=CC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@@H](OCc1ccc(OC)c(OC)c1)[C@H]2C
InChIInChI=1S/C23H30O7/c1-7-10-23-12-18(27-5)19(24)20(28-6)21(23)30-22(14(23)2)29-13-15-8-9-16(25-3)17(11-15)26-4/h7-9,11,14,18,22H,1,10,12-13H2,2-6H3/t14-,18+,22-,23-/m1/s1
InChIKeyGDCRMHZQKAQBBE-LHBYOMRUSA-N
XLogP3.62
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
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,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 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,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
4-[(3,4-dimethoxyphenyl)methoxy]-3-methyl-2-prop-2-enylcyclopent-2-en-1-one
CID 13117145
(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
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
4-(ethenoxymethyl)-1,2-dimethoxybenzene
CID 86205120
(2R,3R)-2-[(3,4-dimethoxyphenyl)methoxy]-7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran
CID 163030195
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
(2S,3R,3aR)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
CID 162895286
(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
(1S,2S,10S,11R)-15-hydroxy-6-methoxy-7,14-dimethyl-1-prop-2-enyl-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6-trien-13-one
CID 164681216
3-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-1,3-oxazolidin-2-one
CID 154721473

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@]12C[C@H](OC)C(=O)C(OC)=C1O[C@@H](OCc1ccc(OC)c(OC)c1)[C@H]2C.
What is the InChIKey of (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?
The InChIKey is GDCRMHZQKAQBBE-LHBYOMRUSA-N. The full InChI is InChI=1S/C23H30O7/c1-7-10-23-12-18(27-5)19(24)20(28-6)21(23)30-22(14(23)2)29-13-15-8-9-16(25-3)17(11-15)26-4/h7-9,11,14,18,22H,1,10,12-13H2,2-6H3/t14-,18+,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.49 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163079138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).