[(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate

C35H43ClO9 — CID 90127668

About [(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 90127668) has the molecular formula C35H43ClO9 and a molecular weight of 643.17 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate
• PubChem CID: 90127668
• Molecular Formula: C35H43ClO9
• Molecular Weight: 643.17 g/mol
• Exact Mass: 642.26
• IUPAC Name: [(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate
• SMILES: COC1(c2ccc(Cl)c(Cc3ccc(C4CCC5(CCC5)CC4)cc3)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]1OC(C)=O
• InChI: InChI=1S/C35H43ClO9/c1-21(37)42-20-30-32(43-22(2)38)31(40)33(44-23(3)39)35(41-4,45-30)28-10-11-29(36)27(19-28)18-24-6-8-25(9-7-24)26-12-16-34(17-13-26)14-5-15-34/h6-11,19,26,30-33,40H,5,12-18,20H2,1-4H3/t30-,31+,32-,33-,35?/m1/s1
• InChIKey: ADFLUHJQAISWOB-DJFRLXQDSA-N
• XLogP: 5.74
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.17
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate (CID 90127668) is [(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate is COC1(c2ccc(Cl)c(Cc3ccc(C4CCC5(CCC5)CC4)cc3)c2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate?

The InChIKey is ADFLUHJQAISWOB-DJFRLXQDSA-N. The full InChI is InChI=1S/C35H43ClO9/c1-21(37)42-20-30-32(43-22(2)38)31(40)33(44-23(3)39)35(41-4,45-30)28-10-11-29(36)27(19-28)18-24-6-8-25(9-7-24)26-12-16-34(17-13-26)14-5-15-34/h6-11,19,26,30-33,40H,5,12-18,20H2,1-4H3/t30-,31+,32-,33-,35?/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 643.17 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 90127668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).