2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone

C51H49FO7 — CID 59488796

IUPAC2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone
SMILESCCc1ccc(CC(=O)c2cc3c(cc2F)CO[C@]32O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C51H49FO7/c1-2-36-23-25-37(26-24-36)27-46(53)43-29-44-42(28-45(43)52)34-58-51(44)50(57-33-41-21-13-6-14-22-41)49(56-32-40-19-11-5-12-20-40)48(55-31-39-17-9-4-10-18-39)47(59-51)35-54-30-38-15-7-3-8-16-38/h3-26,28-29,47-50H,2,27,30-35H2,1H3/t47-,48-,49+,50-,51+/m1/s1
InChIKeyQMTOZBCCYVJASN-PKVCVKGNSA-N
MW792.94 g/mol
LogP9.87
Rot. Bonds17

About 2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone

2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone (PubChem CID 59488796) has the molecular formula C51H49FO7 and a molecular weight of 792.94 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone
PubChem CID59488796
Molecular FormulaC51H49FO7
Molecular Weight792.94 g/mol
Exact Mass792.35
IUPAC Name2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone
SMILESCCc1ccc(CC(=O)c2cc3c(cc2F)CO[C@]32O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C51H49FO7/c1-2-36-23-25-37(26-24-36)27-46(53)43-29-44-42(28-45(43)52)34-58-51(44)50(57-33-41-21-13-6-14-22-41)49(56-32-40-19-11-5-12-20-40)48(55-31-39-17-9-4-10-18-39)47(59-51)35-54-30-38-15-7-3-8-16-38/h3-26,28-29,47-50H,2,27,30-35H2,1H3/t47-,48-,49+,50-,51+/m1/s1
InChIKeyQMTOZBCCYVJASN-PKVCVKGNSA-N
XLogP9.87
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone with MolForge

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Related Compounds

(3'R,4'S,5S,5'R,6'R)-3-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7H-thieno[3,2-f][2]benzofuran-5,2'-oxane]
CID 59488803
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethynylphenyl)methyl]-6-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]
CID 87227148
[(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-5-yl]methanol
CID 68510908
(3'R,4'S,5S,5'S,6'R)-3-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[7H-thieno[3,2-f][2]benzofuran-5,2'-oxane]-3',4',5'-triol;(3'R,4'S,5S,5'R,6'R)-3-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[7H-thieno[3,2-f][2]benzofuran-5,2'-oxane];1,2,3,4,5-pentamethylbenzene;trichloroborane
CID 158993075
[(3S,3'R,4'S,5'R,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-6-yl]methanol
CID 59488790
(3S,3'R,4'S,5'R,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-1-ol
CID 59013481
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane
CID 101140893
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
(3'R,4S,4'S,5'R,6'R)-6-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[2,3-dihydrochromene-4,2'-oxane]
CID 86621845
2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 25111747

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone?
The IUPAC name of 2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone (CID 59488796) is 2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone.
What is the SMILES notation for 2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone?
The canonical SMILES for 2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone is CCc1ccc(CC(=O)c2cc3c(cc2F)CO[C@]32O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone?
The InChIKey is QMTOZBCCYVJASN-PKVCVKGNSA-N. The full InChI is InChI=1S/C51H49FO7/c1-2-36-23-25-37(26-24-36)27-46(53)43-29-44-42(28-45(43)52)34-58-51(44)50(57-33-41-21-13-6-14-22-41)49(56-32-40-19-11-5-12-20-40)48(55-31-39-17-9-4-10-18-39)47(59-51)35-54-30-38-15-7-3-8-16-38/h3-26,28-29,47-50H,2,27,30-35H2,1H3/t47-,48-,49+,50-,51+/m1/s1.
What are the key properties of 2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone?
2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone has a molecular weight of 792.94 g/mol, XLogP of 9.87, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-1-[(3S,3'R,4'S,5'R,6'R)-6-fluoro-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]ethanone is sourced from PubChem (CID 59488796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).