[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate

C34H41ClO10 — CID 66582812

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 66582812) has the molecular formula C34H41ClO10 and a molecular weight of 645.14 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 66582812
• Molecular Formula: C34H41ClO10
• Molecular Weight: 645.14 g/mol
• Exact Mass: 644.24
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
• SMILES: CCC1(COc2ccc(Cc3cc([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ccc3Cl)cc2)CCC1
• InChI: InChI=1S/C34H41ClO10/c1-6-34(14-7-15-34)19-41-27-11-8-24(9-12-27)16-26-17-25(10-13-28(26)35)30-32(43-22(4)38)33(44-23(5)39)31(42-21(3)37)29(45-30)18-40-20(2)36/h8-13,17,29-33H,6-7,14-16,18-19H2,1-5H3/t29-,30+,31-,32+,33+/m1/s1
• InChIKey: YMWFFEBNEDRNEW-LNALEXQMSA-N
• XLogP: 5.69
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.14
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate (CID 66582812) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate is CCC1(COc2ccc(Cc3cc([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ccc3Cl)cc2)CCC1.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The InChIKey is YMWFFEBNEDRNEW-LNALEXQMSA-N. The full InChI is InChI=1S/C34H41ClO10/c1-6-34(14-7-15-34)19-41-27-11-8-24(9-12-27)16-26-17-25(10-13-28(26)35)30-32(43-22(4)38)33(44-23(5)39)31(42-21(3)37)29(45-30)18-40-20(2)36/h8-13,17,29-33H,6-7,14-16,18-19H2,1-5H3/t29-,30+,31-,32+,33+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 645.14 g/mol, XLogP of 5.69, 12 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-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 66582812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).