[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate

C34H41ClO10 — CID 68741434

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate (PubChem CID 68741434) has the molecular formula C34H41ClO10 and a molecular weight of 645.15 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 68741434
• Molecular Formula: C34H41ClO10
• Molecular Weight: 645.15 g/mol
• Exact Mass: 644.24
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate
• SMILES: C=CCOCCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C34H41ClO10/c1-7-14-40-15-13-26-18-29(35)27(16-25-11-9-24(8-2)10-12-25)17-28(26)31-33(43-22(5)38)34(44-23(6)39)32(42-21(4)37)30(45-31)19-41-20(3)36/h7,9-12,17-18,30-34H,1,8,13-16,19H2,2-6H3/t30-,31+,32-,33+,34+/m1/s1
• InChIKey: POMFGKIGWZSNJL-BBZHULIZSA-N
• XLogP: 5.04
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.15
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate (CID 68741434) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate is C=CCOCCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate?

The InChIKey is POMFGKIGWZSNJL-BBZHULIZSA-N. The full InChI is InChI=1S/C34H41ClO10/c1-7-14-40-15-13-26-18-29(35)27(16-25-11-9-24(8-2)10-12-25)17-28(26)31-33(43-22(5)38)34(44-23(6)39)32(42-21(4)37)30(45-31)19-41-20(3)36/h7,9-12,17-18,30-34H,1,8,13-16,19H2,2-6H3/t30-,31+,32-,33+,34+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate has a molecular weight of 645.15 g/mol, XLogP of 5.04, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(2-prop-2-enoxyethyl)phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 68741434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).