(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate

C19H22O7 — CID 70553353

IUPAC(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate
SMILESCOc1ccc([C@H]2Oc3c(OC)cc(C(=O)O)cc3[C@@H]2C)cc1OC.O
InChIInChI=1S/C19H20O6.H2O/c1-10-13-7-12(19(20)21)9-16(24-4)18(13)25-17(10)11-5-6-14(22-2)15(8-11)23-3;/h5-10,17H,1-4H3,(H,20,21);1H2/t10-,17-;/m0./s1
InChIKeyKZFGAGHNFYRDRV-ZXFYNJNUSA-N
MW362.38 g/mol
LogP2.82
Rot. Bonds5

About (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate

(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate (PubChem CID 70553353) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate.

Molecular Properties

Compound Name(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate
PubChem CID70553353
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate
SMILESCOc1ccc([C@H]2Oc3c(OC)cc(C(=O)O)cc3[C@@H]2C)cc1OC.O
InChIInChI=1S/C19H20O6.H2O/c1-10-13-7-12(19(20)21)9-16(24-4)18(13)25-17(10)11-5-6-14(22-2)15(8-11)23-3;/h5-10,17H,1-4H3,(H,20,21);1H2/t10-,17-;/m0./s1
InChIKeyKZFGAGHNFYRDRV-ZXFYNJNUSA-N
XLogP2.82
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbonyl]oxyethyl-trimethylazanium;hydrate
CID 70575298
(2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 10520316
2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 5318746
(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
CID 71763018
(2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran
CID 163025828
(2S,3S)-2-(3,4-dimethoxyphenyl)-6-methoxy-3,7-dimethyl-2,3-dihydro-1-benzofuran-5-ol
CID 10544393
ethyl [4-[(2R,3R)-5-formyl-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl] carbonate
CID 176589640
(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 162955070
(2S,3S)-2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran
CID 102012091
(2S,3S)-2-(3,4-dimethoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol
CID 10358378
(4-hydroxy-3-methoxyphenyl)-[2-methoxy-4-(7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)phenyl]methanone
CID 67537969
(1R,2R)-1-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propane-1,2-diol
CID 10832365

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate?
The IUPAC name of (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate (CID 70553353) is (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate.
What is the SMILES notation for (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate?
The canonical SMILES for (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate is COc1ccc([C@H]2Oc3c(OC)cc(C(=O)O)cc3[C@@H]2C)cc1OC.O.
What is the InChIKey of (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate?
The InChIKey is KZFGAGHNFYRDRV-ZXFYNJNUSA-N. The full InChI is InChI=1S/C19H20O6.H2O/c1-10-13-7-12(19(20)21)9-16(24-4)18(13)25-17(10)11-5-6-14(22-2)15(8-11)23-3;/h5-10,17H,1-4H3,(H,20,21);1H2/t10-,17-;/m0./s1.
What are the key properties of (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate?
(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate has a molecular weight of 362.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid;hydrate is sourced from PubChem (CID 70553353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).