(1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione

C25H37BrO7 — CID 102510473

IUPAC(1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione
SMILESCO[C@H]1OC(=O)[C@]2(Br)[C@H]1[C@@]21C(=O)O[C@@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]1OC1CCCCC1
InChIInChI=1S/C25H37BrO7/c1-13(2)16-11-10-14(3)12-17(16)31-21-19(30-15-8-6-5-7-9-15)24(22(27)33-21)18-20(29-4)32-23(28)25(18,24)26/h13-21H,5-12H2,1-4H3/t14-,16+,17-,18-,19+,20+,21-,24-,25-/m1/s1
InChIKeyJMZLSYJEQBGJIM-FRBIIEJESA-N
MW529.47 g/mol
LogP4.34
Rot. Bonds6

About (1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione

(1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione (PubChem CID 102510473) has the molecular formula C25H37BrO7 and a molecular weight of 529.47 g/mol. Its IUPAC name is (1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione.

Molecular Properties

Compound Name(1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione
PubChem CID102510473
Molecular FormulaC25H37BrO7
Molecular Weight529.47 g/mol
Exact Mass528.17
IUPAC Name(1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione
SMILESCO[C@H]1OC(=O)[C@]2(Br)[C@H]1[C@@]21C(=O)O[C@@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]1OC1CCCCC1
InChIInChI=1S/C25H37BrO7/c1-13(2)16-11-10-14(3)12-17(16)31-21-19(30-15-8-6-5-7-9-15)24(22(27)33-21)18-20(29-4)32-23(28)25(18,24)26/h13-21H,5-12H2,1-4H3/t14-,16+,17-,18-,19+,20+,21-,24-,25-/m1/s1
InChIKeyJMZLSYJEQBGJIM-FRBIIEJESA-N
XLogP4.34
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione with MolForge

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Related Compounds

(1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione
CID 15527785
(1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-hydroxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione
CID 15527792
(3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one
CID 10904303
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
(1S,2S,3R,6S,8S)-8,9,9-trimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one
CID 10739223
(1R,2S,3R,6S)-9,9-dimethyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxa-10-azatricyclo[8.3.0.02,6]tridecan-5-one
CID 10595771
(2S)-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 57325346
(2R)-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12889153
(2R)-2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12037499
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2H-furan-5-one
CID 3732429
(4R,5R)-4-butoxy-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
CID 15444780
(1S,4S,5R)-5-chloro-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-oxabicyclo[3.2.0]heptan-2-one
CID 11087920

Frequently Asked Questions

What is the IUPAC name of (1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione?
The IUPAC name of (1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione (CID 102510473) is (1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione.
What is the SMILES notation for (1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione?
The canonical SMILES for (1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione is CO[C@H]1OC(=O)[C@]2(Br)[C@H]1[C@@]21C(=O)O[C@@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]1OC1CCCCC1.
What is the InChIKey of (1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione?
The InChIKey is JMZLSYJEQBGJIM-FRBIIEJESA-N. The full InChI is InChI=1S/C25H37BrO7/c1-13(2)16-11-10-14(3)12-17(16)31-21-19(30-15-8-6-5-7-9-15)24(22(27)33-21)18-20(29-4)32-23(28)25(18,24)26/h13-21H,5-12H2,1-4H3/t14-,16+,17-,18-,19+,20+,21-,24-,25-/m1/s1.
What are the key properties of (1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione?
(1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione has a molecular weight of 529.47 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4-methoxy-5'-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione is sourced from PubChem (CID 102510473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).