(3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]

C53H49FO7S — CID 148662009

IUPAC(3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]
SMILESCc1cc2c(cc1Cc1ccc(-c3ccc(F)cc3)s1)[C@]1(OCO2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C53H49FO7S/c1-37-28-47-46(30-43(37)29-45-26-27-49(62-45)42-22-24-44(54)25-23-42)53(60-36-59-47)52(58-34-41-20-12-5-13-21-41)51(57-33-40-18-10-4-11-19-40)50(56-32-39-16-8-3-9-17-39)48(61-53)35-55-31-38-14-6-2-7-15-38/h2-28,30,48,50-52H,29,31-36H2,1H3/t48-,50-,51+,52-,53+/m1/s1
InChIKeyNNZCRVVHKQFKAF-UPWMERJXSA-N
MW849.03 g/mol
LogP11.34
Rot. Bonds16

About (3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]

(3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane] (PubChem CID 148662009) has the molecular formula C53H49FO7S and a molecular weight of 849.03 g/mol. Its IUPAC name is (3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane].

Molecular Properties

Compound Name(3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]
PubChem CID148662009
Molecular FormulaC53H49FO7S
Molecular Weight849.03 g/mol
Exact Mass848.32
IUPAC Name(3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]
SMILESCc1cc2c(cc1Cc1ccc(-c3ccc(F)cc3)s1)[C@]1(OCO2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C53H49FO7S/c1-37-28-47-46(30-43(37)29-45-26-27-49(62-45)42-22-24-44(54)25-23-42)53(60-36-59-47)52(58-34-41-20-12-5-13-21-41)51(57-33-40-18-10-4-11-19-40)50(56-32-39-16-8-3-9-17-39)48(61-53)35-55-31-38-14-6-2-7-15-38/h2-28,30,48,50-52H,29,31-36H2,1H3/t48-,50-,51+,52-,53+/m1/s1
InChIKeyNNZCRVVHKQFKAF-UPWMERJXSA-N
XLogP11.34
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.03
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane] with MolForge

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Related Compounds

2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol
CID 123851175
(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
(2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde
CID 86685161
[(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
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
(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
(3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 142728706
(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
[(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
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(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
(1S,2R,3R,5S,8S,9S,10R,11S)-1,2,9,10-tetrakis(phenylmethoxy)-3,11-bis(phenylmethoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane
CID 102255376

Frequently Asked Questions

What is the IUPAC name of (3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]?
The IUPAC name of (3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane] (CID 148662009) is (3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane].
What is the SMILES notation for (3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]?
The canonical SMILES for (3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane] is Cc1cc2c(cc1Cc1ccc(-c3ccc(F)cc3)s1)[C@]1(OCO2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]?
The InChIKey is NNZCRVVHKQFKAF-UPWMERJXSA-N. The full InChI is InChI=1S/C53H49FO7S/c1-37-28-47-46(30-43(37)29-45-26-27-49(62-45)42-22-24-44(54)25-23-42)53(60-36-59-47)52(58-34-41-20-12-5-13-21-41)51(57-33-40-18-10-4-11-19-40)50(56-32-39-16-8-3-9-17-39)48(61-53)35-55-31-38-14-6-2-7-15-38/h2-28,30,48,50-52H,29,31-36H2,1H3/t48-,50-,51+,52-,53+/m1/s1.
What are the key properties of (3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]?
(3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane] has a molecular weight of 849.03 g/mol, XLogP of 11.34, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane] is sourced from PubChem (CID 148662009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).