[(3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate

C30H35ClO11 — CID 145183268

About [(3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate

[(3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 145183268) has the molecular formula C30H35ClO11 and a molecular weight of 607.05 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate
• PubChem CID: 145183268
• Molecular Formula: C30H35ClO11
• Molecular Weight: 607.05 g/mol
• Exact Mass: 606.19
• IUPAC Name: [(3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate
• SMILES: CCOc1ccc(Cc2cc([C@]3(OC)OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1
• InChI: InChI=1S/C30H35ClO11/c1-7-37-24-11-8-21(9-12-24)14-22-15-23(10-13-25(22)31)30(36-6)29(41-20(5)35)28(40-19(4)34)27(39-18(3)33)26(42-30)16-38-17(2)32/h8-13,15,26-29H,7,14,16H2,1-6H3/t26?,27-,28+,29-,30+/m1/s1
• InChIKey: MBPMRVCKHDMVOU-KXCDBBNJSA-N
• XLogP: 3.89
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.05
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate (CID 145183268) is [(3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate is CCOc1ccc(Cc2cc([C@]3(OC)OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1.

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

The InChIKey is MBPMRVCKHDMVOU-KXCDBBNJSA-N. The full InChI is InChI=1S/C30H35ClO11/c1-7-37-24-11-8-21(9-12-24)14-22-15-23(10-13-25(22)31)30(36-6)29(41-20(5)35)28(40-19(4)34)27(39-18(3)33)26(42-30)16-38-17(2)32/h8-13,15,26-29H,7,14,16H2,1-6H3/t26?,27-,28+,29-,30+/m1/s1.

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

[(3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 607.05 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 145183268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).