(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol;(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(1R,5S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]bicyclo[3.1.0]hexane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one

C90H122BrCl3O16Si3 — CID 157281222

About (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol;(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(1R,5S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]bicyclo[3.1.0]hexane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one

(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol;(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(1R,5S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]bicyclo[3.1.0]hexane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one (PubChem CID 157281222) has the molecular formula C90H122BrCl3O16Si3 and a molecular weight of 1730.47 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol;(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(1R,5S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]bicyclo[3.1.0]hexane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol;(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(1R,5S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]bicyclo[3.1.0]hexane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one
• PubChem CID: 157281222
• Molecular Formula: C90H122BrCl3O16Si3
• Molecular Weight: 1730.47 g/mol
• Exact Mass: 1726.63
• IUPAC Name: (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol;(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(1R,5S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]bicyclo[3.1.0]hexane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one
• SMILES: CC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C.CC[C@H]1OC(O)(c2ccc(Cl)c(Cc3ccc(OC4C[C@@H]5C[C@@H]5C4)cc3)c2)[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H]1C.COC1(c2ccc(Cl)c(Cc3ccc(OC4C[C@@H]5C[C@@H]5C4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.Clc1ccc(Br)cc1Cc1ccc(OC2C[C@@H]3C[C@@H]3C2)cc1
• InChI: InChI=1S/C31H43ClO4Si.C26H31ClO7.C19H18BrClO.C14H30O4Si2/c1-7-29-19(2)20(3)30(36-37(4,5)6)31(33,35-29)25-10-13-28(32)24(16-25)14-21-8-11-26(12-9-21)34-27-17-22-15-23(22)18-27;1-32-26(25(31)24(30)23(29)22(13-28)34-26)18-4-7-21(27)17(10-18)8-14-2-5-19(6-3-14)33-20-11-15-9-16(15)12-20;20-16-3-6-19(21)15(9-16)7-12-1-4-17(5-2-12)22-18-10-13-8-14(13)11-18;1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8/h8-13,16,19-20,22-23,27,29-30,33H,7,14-15,17-18H2,1-6H3;2-7,10,15-16,20,22-25,28-31H,8-9,11-13H2,1H3;1-6,9,13-14,18H,7-8,10-11H2;10-13H,9H2,1-8H3/t19-,20-,22-,23+,27?,29+,30+,31?;15-,16+,20?,22-,23-,24+,25-,26?;13-,14+,18?;10-,11-,12+,13-/m01.1/s1
• InChIKey: AZRMXOZWFHWGMI-NQPBYVOZSA-N
• XLogP: 19.20
• TPSA: 210.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1730.47
LogP ≤ 5	19.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol;(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(1R,5S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]bicyclo[3.1.0]hexane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one?

The IUPAC name of (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol;(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(1R,5S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]bicyclo[3.1.0]hexane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one (CID 157281222) is (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol;(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(1R,5S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]bicyclo[3.1.0]hexane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one.

What is the SMILES notation for (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol;(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(1R,5S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]bicyclo[3.1.0]hexane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one?

The canonical SMILES for (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol;(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(1R,5S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]bicyclo[3.1.0]hexane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one is CC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C.CC[C@H]1OC(O)(c2ccc(Cl)c(Cc3ccc(OC4C[C@@H]5C[C@@H]5C4)cc3)c2)[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H]1C.COC1(c2ccc(Cl)c(Cc3ccc(OC4C[C@@H]5C[C@@H]5C4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.Clc1ccc(Br)cc1Cc1ccc(OC2C[C@@H]3C[C@@H]3C2)cc1.

What is the InChIKey of (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol;(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(1R,5S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]bicyclo[3.1.0]hexane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one?

The InChIKey is AZRMXOZWFHWGMI-NQPBYVOZSA-N. The full InChI is InChI=1S/C31H43ClO4Si.C26H31ClO7.C19H18BrClO.C14H30O4Si2/c1-7-29-19(2)20(3)30(36-37(4,5)6)31(33,35-29)25-10-13-28(32)24(16-25)14-21-8-11-26(12-9-21)34-27-17-22-15-23(22)18-27;1-32-26(25(31)24(30)23(29)22(13-28)34-26)18-4-7-21(27)17(10-18)8-14-2-5-19(6-3-14)33-20-11-15-9-16(15)12-20;20-16-3-6-19(21)15(9-16)7-12-1-4-17(5-2-12)22-18-10-13-8-14(13)11-18;1-9-11-10(2)12(17-19(3,4)5)13(14(15)16-11)18-20(6,7)8/h8-13,16,19-20,22-23,27,29-30,33H,7,14-15,17-18H2,1-6H3;2-7,10,15-16,20,22-25,28-31H,8-9,11-13H2,1H3;1-6,9,13-14,18H,7-8,10-11H2;10-13H,9H2,1-8H3/t19-,20-,22-,23+,27?,29+,30+,31?;15-,16+,20?,22-,23-,24+,25-,26?;13-,14+,18?;10-,11-,12+,13-/m01.1/s1.

What are the key properties of (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol;(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(1R,5S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]bicyclo[3.1.0]hexane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one?

(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol;(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(1R,5S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]bicyclo[3.1.0]hexane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one has a molecular weight of 1730.47 g/mol, XLogP of 19.20, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol;(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(1R,5S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]bicyclo[3.1.0]hexane;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one is sourced from PubChem (CID 157281222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).