[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate

C33H41ClO5 — CID 90148244

About [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate

[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate (PubChem CID 90148244) has the molecular formula C33H41ClO5 and a molecular weight of 553.14 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
• PubChem CID: 90148244
• Molecular Formula: C33H41ClO5
• Molecular Weight: 553.14 g/mol
• Exact Mass: 552.26
• IUPAC Name: [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
• SMILES: CC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(C4CCC5(CC4)CC5)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C33H41ClO5/c1-5-29-20(2)30(37-21(3)35)32(38-22(4)36)31(39-29)26-10-11-28(34)27(19-26)18-23-6-8-24(9-7-23)25-12-14-33(15-13-25)16-17-33/h6-11,19-20,25,29-32H,5,12-18H2,1-4H3/t20-,29-,30+,31?,32-/m1/s1
• InChIKey: VMKOAZDUPCJURT-GOZZYHGNSA-N
• XLogP: 7.72
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.14
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate?

The IUPAC name of [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate (CID 90148244) is [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate.

What is the SMILES notation for [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate?

The canonical SMILES for [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate is CC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(C4CCC5(CC4)CC5)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate?

The InChIKey is VMKOAZDUPCJURT-GOZZYHGNSA-N. The full InChI is InChI=1S/C33H41ClO5/c1-5-29-20(2)30(37-21(3)35)32(38-22(4)36)31(39-29)26-10-11-28(34)27(19-26)18-23-6-8-24(9-7-23)25-12-14-33(15-13-25)16-17-33/h6-11,19-20,25,29-32H,5,12-18H2,1-4H3/t20-,29-,30+,31?,32-/m1/s1.

What are the key properties of [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate?

[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate has a molecular weight of 553.14 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate is sourced from PubChem (CID 90148244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).