(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

C24H35BrO7 — CID 15527792

IUPAC(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
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@@]2([C@H]3[C@H](O)OC(=O)[C@]32Br)[C@H]1OC1CCCCC1
InChIInChI=1S/C24H35BrO7/c1-12(2)15-10-9-13(3)11-16(15)30-20-18(29-14-7-5-4-6-8-14)23(21(27)32-20)17-19(26)31-22(28)24(17,23)25/h12-20,26H,4-11H2,1-3H3/t13-,15+,16-,17-,18+,19-,20-,23-,24-/m1/s1
InChIKeyHMJBRMYEMXOAQL-KXUXUTBASA-N
MW515.44 g/mol
LogP3.69
Rot. Bonds5

About (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

(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 (PubChem CID 15527792) has the molecular formula C24H35BrO7 and a molecular weight of 515.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15527792
Molecular FormulaC24H35BrO7
Molecular Weight515.44 g/mol
Exact Mass514.16
IUPAC Name(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
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@@]2([C@H]3[C@H](O)OC(=O)[C@]32Br)[C@H]1OC1CCCCC1
InChIInChI=1S/C24H35BrO7/c1-12(2)15-10-9-13(3)11-16(15)30-20-18(29-14-7-5-4-6-8-14)23(21(27)32-20)17-19(26)31-22(28)24(17,23)25/h12-20,26H,4-11H2,1-3H3/t13-,15+,16-,17-,18+,19-,20-,23-,24-/m1/s1
InChIKeyHMJBRMYEMXOAQL-KXUXUTBASA-N
XLogP3.69
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 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,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
(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
ethyl (2Z)-2-cyclopentyloxyimino-2-[(2R,3S)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]acetate
CID 10502411
(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
(2R)-2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 12037499
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@@]2([C@H]3[C@H](O)OC(=O)[C@]32Br)[C@H]1OC1CCCCC1.
What is the InChIKey of (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?
The InChIKey is HMJBRMYEMXOAQL-KXUXUTBASA-N. The full InChI is InChI=1S/C24H35BrO7/c1-12(2)15-10-9-13(3)11-16(15)30-20-18(29-14-7-5-4-6-8-14)23(21(27)32-20)17-19(26)31-22(28)24(17,23)25/h12-20,26H,4-11H2,1-3H3/t13-,15+,16-,17-,18+,19-,20-,23-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 515.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15527792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).