(2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol

C42H46O6Si — CID 102452219

About (2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol

(2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol (PubChem CID 102452219) has the molecular formula C42H46O6Si and a molecular weight of 674.91 g/mol. Its IUPAC name is (2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol.

Molecular Properties

• Compound Name: (2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol
• PubChem CID: 102452219
• Molecular Formula: C42H46O6Si
• Molecular Weight: 674.91 g/mol
• Exact Mass: 674.31
• IUPAC Name: (2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc([C@H]2Oc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3C[C@H]2O)cc1OCc1ccccc1
• InChI: InChI=1S/C42H46O6Si/c1-42(2,3)49(4,5)48-37-22-21-33(23-40(37)46-29-32-19-13-8-14-20-32)41-36(43)26-35-38(45-28-31-17-11-7-12-18-31)24-34(25-39(35)47-41)44-27-30-15-9-6-10-16-30/h6-25,36,41,43H,26-29H2,1-5H3/t36-,41-/m1/s1
• InChIKey: XKGREERRNDJLGC-PDGFCRNHSA-N
• XLogP: 9.84
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.91
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol?

The IUPAC name of (2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol (CID 102452219) is (2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol.

What is the SMILES notation for (2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol?

The canonical SMILES for (2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol is CC(C)(C)[Si](C)(C)Oc1ccc([C@H]2Oc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3C[C@H]2O)cc1OCc1ccccc1.

What is the InChIKey of (2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol?

The InChIKey is XKGREERRNDJLGC-PDGFCRNHSA-N. The full InChI is InChI=1S/C42H46O6Si/c1-42(2,3)49(4,5)48-37-22-21-33(23-40(37)46-29-32-19-13-8-14-20-32)41-36(43)26-35-38(45-28-31-17-11-7-12-18-31)24-34(25-39(35)47-41)44-27-30-15-9-6-10-16-30/h6-25,36,41,43H,26-29H2,1-5H3/t36-,41-/m1/s1.

What are the key properties of (2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol?

(2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol has a molecular weight of 674.91 g/mol, XLogP of 9.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol is sourced from PubChem (CID 102452219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).