(3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol

C29H47ClO4Si3 — CID 58343628

About (3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol

(3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol (PubChem CID 58343628) has the molecular formula C29H47ClO4Si3 and a molecular weight of 579.40 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol.

Molecular Properties

• Compound Name: (3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol
• PubChem CID: 58343628
• Molecular Formula: C29H47ClO4Si3
• Molecular Weight: 579.40 g/mol
• Exact Mass: 578.25
• IUPAC Name: (3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol
• SMILES: Cc1ccc(Cc2cc(C3(O)O[C@H]([Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)ccc2Cl)cc1
• InChI: InChI=1S/C29H47ClO4Si3/c1-20-12-14-22(15-13-20)18-23-19-24(16-17-25(23)30)29(31)27(34-37(9,10)11)26(33-36(6,7)8)21(2)28(32-29)35(3,4)5/h12-17,19,21,26-28,31H,18H2,1-11H3/t21-,26-,27+,28+,29?/m0/s1
• InChIKey: MCGZZHZTGHTOLI-VSCCJPJYSA-N
• XLogP: 7.74
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.40
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol?

The IUPAC name of (3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol (CID 58343628) is (3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol.

What is the SMILES notation for (3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol?

The canonical SMILES for (3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol is Cc1ccc(Cc2cc(C3(O)O[C@H]([Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)ccc2Cl)cc1.

What is the InChIKey of (3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol?

The InChIKey is MCGZZHZTGHTOLI-VSCCJPJYSA-N. The full InChI is InChI=1S/C29H47ClO4Si3/c1-20-12-14-22(15-13-20)18-23-19-24(16-17-25(23)30)29(31)27(34-37(9,10)11)26(33-36(6,7)8)21(2)28(32-29)35(3,4)5/h12-17,19,21,26-28,31H,18H2,1-11H3/t21-,26-,27+,28+,29?/m0/s1.

What are the key properties of (3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol?

(3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol has a molecular weight of 579.40 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol is sourced from PubChem (CID 58343628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).