ethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one

C56H67NO6 — CID 91575813

IUPACethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
SMILESCC.CC.CC.O=C1C[C@@H](c2ccc(C[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)cc2)N1c1ccccc1
InChIInChI=1S/C50H49NO6.3C2H6/c52-47-31-44(51(47)43-24-14-5-15-25-43)42-28-26-37(27-29-42)30-45-48(54-33-39-18-8-2-9-19-39)50(56-35-41-22-12-4-13-23-41)49(55-34-40-20-10-3-11-21-40)46(57-45)36-53-32-38-16-6-1-7-17-38;3*1-2/h1-29,44-46,48-50H,30-36H2;3*1-2H3/t44-,45-,46+,48-,49+,50+;;;/m0.../s1
InChIKeyVXTNYHNOHFHWDW-TURLUSHFSA-N
MW850.15 g/mol
LogP12.53
Rot. Bonds17

About ethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one

ethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one (PubChem CID 91575813) has the molecular formula C56H67NO6 and a molecular weight of 850.15 g/mol. Its IUPAC name is ethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one.

Molecular Properties

Compound Nameethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
PubChem CID91575813
Molecular FormulaC56H67NO6
Molecular Weight850.15 g/mol
Exact Mass849.50
IUPAC Nameethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
SMILESCC.CC.CC.O=C1C[C@@H](c2ccc(C[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)cc2)N1c1ccccc1
InChIInChI=1S/C50H49NO6.3C2H6/c52-47-31-44(51(47)43-24-14-5-15-25-43)42-28-26-37(27-29-42)30-45-48(54-33-39-18-8-2-9-19-39)50(56-35-41-22-12-4-13-23-41)49(55-34-40-20-10-3-11-21-40)46(57-45)36-53-32-38-16-6-1-7-17-38;3*1-2/h1-29,44-46,48-50H,30-36H2;3*1-2H3/t44-,45-,46+,48-,49+,50+;;;/m0.../s1
InChIKeyVXTNYHNOHFHWDW-TURLUSHFSA-N
XLogP12.53
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.15
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one with MolForge

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Related Compounds

(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130
methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate
CID 23572770
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3S,4R,5R,6R)-2-[(4-nitrophenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71623393
3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 23572729
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(4R,5S,6R)-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-one
CID 10724297
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
(2R,3R,4S,5R,6R)-2-ethylsulfonyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101169404
[4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methanol
CID 23572743
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787

Frequently Asked Questions

What is the IUPAC name of ethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one?
The IUPAC name of ethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one (CID 91575813) is ethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one.
What is the SMILES notation for ethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one?
The canonical SMILES for ethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one is CC.CC.CC.O=C1C[C@@H](c2ccc(C[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)cc2)N1c1ccccc1.
What is the InChIKey of ethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one?
The InChIKey is VXTNYHNOHFHWDW-TURLUSHFSA-N. The full InChI is InChI=1S/C50H49NO6.3C2H6/c52-47-31-44(51(47)43-24-14-5-15-25-43)42-28-26-37(27-29-42)30-45-48(54-33-39-18-8-2-9-19-39)50(56-35-41-22-12-4-13-23-41)49(55-34-40-20-10-3-11-21-40)46(57-45)36-53-32-38-16-6-1-7-17-38;3*1-2/h1-29,44-46,48-50H,30-36H2;3*1-2H3/t44-,45-,46+,48-,49+,50+;;;/m0.../s1.
What are the key properties of ethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one?
ethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one has a molecular weight of 850.15 g/mol, XLogP of 12.53, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4S)-1-phenyl-4-[4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one is sourced from PubChem (CID 91575813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).