[2-[(3R,4S)-4-benzylsulfanyl-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane

C30H38O4SSi — CID 101110783

IUPAC[2-[(3R,4S)-4-benzylsulfanyl-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane
SMILESCOc1ccc2c(c1)OC[C@@H](c1ccc(OC)cc1O[Si](C)(C)C(C)(C)C)[C@@H]2SCc1ccccc1
InChIInChI=1S/C30H38O4SSi/c1-30(2,3)36(6,7)34-28-18-23(32-5)13-15-24(28)26-19-33-27-17-22(31-4)14-16-25(27)29(26)35-20-21-11-9-8-10-12-21/h8-18,26,29H,19-20H2,1-7H3/t26-,29+/m0/s1
InChIKeyTVPLKRDTUJHMHH-LITSAYRRSA-N
MW522.78 g/mol
LogP8.24
Rot. Bonds8

About [2-[(3R,4S)-4-benzylsulfanyl-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane

[2-[(3R,4S)-4-benzylsulfanyl-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane (PubChem CID 101110783) has the molecular formula C30H38O4SSi and a molecular weight of 522.78 g/mol. Its IUPAC name is [2-[(3R,4S)-4-benzylsulfanyl-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[2-[(3R,4S)-4-benzylsulfanyl-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane
PubChem CID101110783
Molecular FormulaC30H38O4SSi
Molecular Weight522.78 g/mol
Exact Mass522.23
IUPAC Name[2-[(3R,4S)-4-benzylsulfanyl-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane
SMILESCOc1ccc2c(c1)OC[C@@H](c1ccc(OC)cc1O[Si](C)(C)C(C)(C)C)[C@@H]2SCc1ccccc1
InChIInChI=1S/C30H38O4SSi/c1-30(2,3)36(6,7)34-28-18-23(32-5)13-15-24(28)26-19-33-27-17-22(31-4)14-16-25(27)29(26)35-20-21-11-9-8-10-12-21/h8-18,26,29H,19-20H2,1-7H3/t26-,29+/m0/s1
InChIKeyTVPLKRDTUJHMHH-LITSAYRRSA-N
XLogP8.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3R,4S)-4-benzylsulfanyl-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [2-[(3R,4S)-4-benzylsulfanyl-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane (CID 101110783) is [2-[(3R,4S)-4-benzylsulfanyl-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [2-[(3R,4S)-4-benzylsulfanyl-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [2-[(3R,4S)-4-benzylsulfanyl-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane is COc1ccc2c(c1)OC[C@@H](c1ccc(OC)cc1O[Si](C)(C)C(C)(C)C)[C@@H]2SCc1ccccc1.
What is the InChIKey of [2-[(3R,4S)-4-benzylsulfanyl-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane?
The InChIKey is TVPLKRDTUJHMHH-LITSAYRRSA-N. The full InChI is InChI=1S/C30H38O4SSi/c1-30(2,3)36(6,7)34-28-18-23(32-5)13-15-24(28)26-19-33-27-17-22(31-4)14-16-25(27)29(26)35-20-21-11-9-8-10-12-21/h8-18,26,29H,19-20H2,1-7H3/t26-,29+/m0/s1.
What are the key properties of [2-[(3R,4S)-4-benzylsulfanyl-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane?
[2-[(3R,4S)-4-benzylsulfanyl-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane has a molecular weight of 522.78 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,4S)-4-benzylsulfanyl-7-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 101110783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).