[(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate

C35H55NO7Si — CID 57382475

IUPAC[(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate
SMILESCC(=O)O[C@H](C1=C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O)c1ccccc1CN(C)C(=O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H55NO7Si/c1-21(2)28-17-16-25(9)18-31(28)41-32-19-30(34(38)42-32)33(40-26(10)37)29-15-13-12-14-27(29)20-36(11)35(39)43-44(22(3)4,23(5)6)24(7)8/h12-15,19,21-25,28,31-33H,16-18,20H2,1-11H3/t25-,28+,31-,32-,33+/m1/s1
InChIKeyKZRJEBCDURYKRW-HXDDKRFPSA-N
MW629.91 g/mol
LogP8.32
Rot. Bonds12

About [(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate

[(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate (PubChem CID 57382475) has the molecular formula C35H55NO7Si and a molecular weight of 629.91 g/mol. Its IUPAC name is [(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate.

Molecular Properties

Compound Name[(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate
PubChem CID57382475
Molecular FormulaC35H55NO7Si
Molecular Weight629.91 g/mol
Exact Mass629.37
IUPAC Name[(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate
SMILESCC(=O)O[C@H](C1=C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O)c1ccccc1CN(C)C(=O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H55NO7Si/c1-21(2)28-17-16-25(9)18-31(28)41-32-19-30(34(38)42-32)33(40-26(10)37)29-15-13-12-14-27(29)20-36(11)35(39)43-44(22(3)4,23(5)6)24(7)8/h12-15,19,21-25,28,31-33H,16-18,20H2,1-11H3/t25-,28+,31-,32-,33+/m1/s1
InChIKeyKZRJEBCDURYKRW-HXDDKRFPSA-N
XLogP8.32
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.91
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-[(S)-[2-[bis(phenylsulfanyl)methyl]phenyl]-hydroxymethyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 71662366
[(1R)-4,4-bis[(4-fluorophenyl)sulfonyl]-1-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]butyl] acetate
CID 71662896
(2R)-4-chloro-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 102241496
(2R)-4-[(1R)-4,4-bis(benzenesulfonyl)-1-hydroxybutyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 71662525
(2R)-4-[(1R)-4,4-bis[(4-fluorophenyl)sulfonyl]-1-hydroxybutyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 71662895
(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
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
CID 61308508
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene
CID 114772958

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate?
The IUPAC name of [(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate (CID 57382475) is [(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate.
What is the SMILES notation for [(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate?
The canonical SMILES for [(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate is CC(=O)O[C@H](C1=C[C@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)OC1=O)c1ccccc1CN(C)C(=O)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate?
The InChIKey is KZRJEBCDURYKRW-HXDDKRFPSA-N. The full InChI is InChI=1S/C35H55NO7Si/c1-21(2)28-17-16-25(9)18-31(28)41-32-19-30(34(38)42-32)33(40-26(10)37)29-15-13-12-14-27(29)20-36(11)35(39)43-44(22(3)4,23(5)6)24(7)8/h12-15,19,21-25,28,31-33H,16-18,20H2,1-11H3/t25-,28+,31-,32-,33+/m1/s1.
What are the key properties of [(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate?
[(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate has a molecular weight of 629.91 g/mol, XLogP of 8.32, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]-[2-[[methyl-tri(propan-2-yl)silyloxycarbonylamino]methyl]phenyl]methyl] acetate is sourced from PubChem (CID 57382475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).