bicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate

C45H48F6O3P3Rh- — CID 10887542

IUPACbicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate
SMILESC1=CC2C=CC1C2.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)C(P(c2ccccc2)c2ccccc2)=C1P(c1ccccc1)c1ccccc1.F[P-](F)(F)(F)(F)F.[Rh]
InChIInChI=1S/C38H40O3P2.C7H8.F6P.Rh/c1-27(2)33-25-24-28(3)26-34(33)40-38-36(43(31-20-12-6-13-21-31)32-22-14-7-15-23-32)35(37(39)41-38)42(29-16-8-4-9-17-29)30-18-10-5-11-19-30;1-2-7-4-3-6(1)5-7;1-7(2,3,4,5)6;/h4-23,27-28,33-34,38H,24-26H2,1-3H3;1-4,6-7H,5H2;;/q;;-1;/t28-,33+,34-,38+;;;/m1.../s1
InChIKeyHIKSIKQWGDBGGR-SSELDHJUSA-N
MW946.69 g/mol
LogP12.95
Rot. Bonds9

About bicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate

bicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate (PubChem CID 10887542) has the molecular formula C45H48F6O3P3Rh- and a molecular weight of 946.69 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate
PubChem CID10887542
Molecular FormulaC45H48F6O3P3Rh-
Molecular Weight946.69 g/mol
Exact Mass946.18
IUPAC Namebicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate
SMILESC1=CC2C=CC1C2.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)C(P(c2ccccc2)c2ccccc2)=C1P(c1ccccc1)c1ccccc1.F[P-](F)(F)(F)(F)F.[Rh]
InChIInChI=1S/C38H40O3P2.C7H8.F6P.Rh/c1-27(2)33-25-24-28(3)26-34(33)40-38-36(43(31-20-12-6-13-21-31)32-22-14-7-15-23-32)35(37(39)41-38)42(29-16-8-4-9-17-29)30-18-10-5-11-19-30;1-2-7-4-3-6(1)5-7;1-7(2,3,4,5)6;/h4-23,27-28,33-34,38H,24-26H2,1-3H3;1-4,6-7H,5H2;;/q;;-1;/t28-,33+,34-,38+;;;/m1.../s1
InChIKeyHIKSIKQWGDBGGR-SSELDHJUSA-N
XLogP12.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.69
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate with MolForge

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Related Compounds

3,4-dichloro-2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2H-furan-5-one
CID 4049586
(1S,2R,5S,6S,7R)-6-(benzenesulfinyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11396246
(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
(2R)-4-chloro-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 102241496
(1R,2R,5R,6S,7S)-6-(benzenesulfonyl)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11190009
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
CID 59990981
(3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3S,3aS,9aR)-3a-methyl-3-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
CID 160871106
(1R)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1,2,3,4-tetrahydronaphthalene
CID 101156511

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate?
The IUPAC name of bicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate (CID 10887542) is bicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate.
What is the SMILES notation for bicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate?
The canonical SMILES for bicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate is C1=CC2C=CC1C2.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)C(P(c2ccccc2)c2ccccc2)=C1P(c1ccccc1)c1ccccc1.F[P-](F)(F)(F)(F)F.[Rh].
What is the InChIKey of bicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate?
The InChIKey is HIKSIKQWGDBGGR-SSELDHJUSA-N. The full InChI is InChI=1S/C38H40O3P2.C7H8.F6P.Rh/c1-27(2)33-25-24-28(3)26-34(33)40-38-36(43(31-20-12-6-13-21-31)32-22-14-7-15-23-32)35(37(39)41-38)42(29-16-8-4-9-17-29)30-18-10-5-11-19-30;1-2-7-4-3-6(1)5-7;1-7(2,3,4,5)6;/h4-23,27-28,33-34,38H,24-26H2,1-3H3;1-4,6-7H,5H2;;/q;;-1;/t28-,33+,34-,38+;;;/m1.../s1.
What are the key properties of bicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate?
bicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate has a molecular weight of 946.69 g/mol, XLogP of 12.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hepta-2,5-diene;(2S)-3,4-bis(diphenylphosphanyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one;rhodium;hexafluorophosphate is sourced from PubChem (CID 10887542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).