(Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol

C41H47ClO6 — CID 90308369

About (Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol

(Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol (PubChem CID 90308369) has the molecular formula C41H47ClO6 and a molecular weight of 671.27 g/mol. Its IUPAC name is (Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol.

Molecular Properties

• Compound Name: (Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol
• PubChem CID: 90308369
• Molecular Formula: C41H47ClO6
• Molecular Weight: 671.27 g/mol
• Exact Mass: 670.31
• IUPAC Name: (Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol
• SMILES: CCOc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(OC/C=C\CO)cc2Cl)cc1
• InChI: InChI=1S/C41H47ClO6/c1-4-37-29(3)39(46-27-31-14-8-6-9-15-31)41(47-28-32-16-10-7-11-17-32)40(48-37)35-25-33(24-30-18-20-34(21-19-30)44-5-2)36(42)26-38(35)45-23-13-12-22-43/h6-21,25-26,29,37,39-41,43H,4-5,22-24,27-28H2,1-3H3/b13-12-/t29-,37-,39+,40+,41?/m1/s1
• InChIKey: UYAGXFZMDIWLHN-WTJMWQHVSA-N
• XLogP: 8.91
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.27
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol?

The IUPAC name of (Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol (CID 90308369) is (Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol.

What is the SMILES notation for (Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol?

The canonical SMILES for (Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(OC/C=C\CO)cc2Cl)cc1.

What is the InChIKey of (Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol?

The InChIKey is UYAGXFZMDIWLHN-WTJMWQHVSA-N. The full InChI is InChI=1S/C41H47ClO6/c1-4-37-29(3)39(46-27-31-14-8-6-9-15-31)41(47-28-32-16-10-7-11-17-32)40(48-37)35-25-33(24-30-18-20-34(21-19-30)44-5-2)36(42)26-38(35)45-23-13-12-22-43/h6-21,25-26,29,37,39-41,43H,4-5,22-24,27-28H2,1-3H3/b13-12-/t29-,37-,39+,40+,41?/m1/s1.

What are the key properties of (Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol?

(Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol has a molecular weight of 671.27 g/mol, XLogP of 8.91, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol is sourced from PubChem (CID 90308369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).