(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran

C25H26O5S — CID 11316572

IUPAC(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran
SMILESCOCOc1cc2c(cc1Sc1ccccc1)[C@H](C)[C@@H](c1ccc(OC)c(OC)c1)O2
InChIInChI=1S/C25H26O5S/c1-16-19-13-24(31-18-8-6-5-7-9-18)23(29-15-26-2)14-21(19)30-25(16)17-10-11-20(27-3)22(12-17)28-4/h5-14,16,25H,15H2,1-4H3/t16-,25-/m0/s1
InChIKeyPRFKVJUZYGTPEL-LMKMVOKYSA-N
MW438.55 g/mol
LogP6.07
Rot. Bonds8

About (2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran

(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran (PubChem CID 11316572) has the molecular formula C25H26O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is (2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran
PubChem CID11316572
Molecular FormulaC25H26O5S
Molecular Weight438.55 g/mol
Exact Mass438.15
IUPAC Name(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran
SMILESCOCOc1cc2c(cc1Sc1ccccc1)[C@H](C)[C@@H](c1ccc(OC)c(OC)c1)O2
InChIInChI=1S/C25H26O5S/c1-16-19-13-24(31-18-8-6-5-7-9-18)23(29-15-26-2)14-21(19)30-25(16)17-10-11-20(27-3)22(12-17)28-4/h5-14,16,25H,15H2,1-4H3/t16-,25-/m0/s1
InChIKeyPRFKVJUZYGTPEL-LMKMVOKYSA-N
XLogP6.07
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran?
The IUPAC name of (2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran (CID 11316572) is (2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for (2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for (2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran is COCOc1cc2c(cc1Sc1ccccc1)[C@H](C)[C@@H](c1ccc(OC)c(OC)c1)O2.
What is the InChIKey of (2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran?
The InChIKey is PRFKVJUZYGTPEL-LMKMVOKYSA-N. The full InChI is InChI=1S/C25H26O5S/c1-16-19-13-24(31-18-8-6-5-7-9-18)23(29-15-26-2)14-21(19)30-25(16)17-10-11-20(27-3)22(12-17)28-4/h5-14,16,25H,15H2,1-4H3/t16-,25-/m0/s1.
What are the key properties of (2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran?
(2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran has a molecular weight of 438.55 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3,4-dimethoxyphenyl)-6-(methoxymethoxy)-3-methyl-5-phenylsulfanyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 11316572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).