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

C30H49ClO5Si3 — CID 58343637

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

(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol (PubChem CID 58343637) has the molecular formula C30H49ClO5Si3 and a molecular weight of 609.43 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)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-ethoxyphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol
• PubChem CID: 58343637
• Molecular Formula: C30H49ClO5Si3
• Molecular Weight: 609.43 g/mol
• Exact Mass: 608.26
• IUPAC Name: (3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol
• SMILES: CCOc1ccc(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/C30H49ClO5Si3/c1-12-33-25-16-13-22(14-17-25)19-23-20-24(15-18-26(23)31)30(32)28(36-39(9,10)11)27(35-38(6,7)8)21(2)29(34-30)37(3,4)5/h13-18,20-21,27-29,32H,12,19H2,1-11H3/t21-,27-,28+,29+,30?/m0/s1
• InChIKey: IOBCGFLARXXVNY-BNFVGJJTSA-N
• XLogP: 7.83
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.43
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-ethoxyphenyl)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-ethoxyphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol (CID 58343637) is (3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)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-ethoxyphenyl)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-ethoxyphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol is CCOc1ccc(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-ethoxyphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol?

The InChIKey is IOBCGFLARXXVNY-BNFVGJJTSA-N. The full InChI is InChI=1S/C30H49ClO5Si3/c1-12-33-25-16-13-22(14-17-25)19-23-20-24(15-18-26(23)31)30(32)28(36-39(9,10)11)27(35-38(6,7)8)21(2)29(34-30)37(3,4)5/h13-18,20-21,27-29,32H,12,19H2,1-11H3/t21-,27-,28+,29+,30?/m0/s1.

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

(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol has a molecular weight of 609.43 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol is sourced from PubChem (CID 58343637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).