(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]

C52H50O6S — CID 59488803

IUPAC(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]
SMILESCCc1ccc(Cc2csc3cc4c(cc23)[C@]2(OC4)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C52H50O6S/c1-2-37-23-25-38(26-24-37)27-44-36-59-48-28-43-34-57-52(46(43)29-45(44)48)51(56-33-42-21-13-6-14-22-42)50(55-32-41-19-11-5-12-20-41)49(54-31-40-17-9-4-10-18-40)47(58-52)35-53-30-39-15-7-3-8-16-39/h3-26,28-29,36,47,49-51H,2,27,30-35H2,1H3/t47-,49-,50+,51-,52+/m1/s1
InChIKeyUWYSCVYAPILTIA-WYCSEUNKSA-N
MW803.03 g/mol
LogP11.11
Rot. Bonds16

About (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]

(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] (PubChem CID 59488803) has the molecular formula C52H50O6S and a molecular weight of 803.03 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID59488803
Molecular FormulaC52H50O6S
Molecular Weight803.03 g/mol
Exact Mass802.33
IUPAC Name(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]
SMILESCCc1ccc(Cc2csc3cc4c(cc23)[C@]2(OC4)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C52H50O6S/c1-2-37-23-25-38(26-24-37)27-44-36-59-48-28-43-34-57-52(46(43)29-45(44)48)51(56-33-42-21-13-6-14-22-42)50(55-32-41-19-11-5-12-20-41)49(54-31-40-17-9-4-10-18-40)47(58-52)35-53-30-39-15-7-3-8-16-39/h3-26,28-29,36,47,49-51H,2,27,30-35H2,1H3/t47-,49-,50+,51-,52+/m1/s1
InChIKeyUWYSCVYAPILTIA-WYCSEUNKSA-N
XLogP11.11
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.03
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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] with MolForge

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Related Compounds

(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
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
(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'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
[(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
[(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
(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
(4'S,5R,6'S)-3-[(4-ethylphenyl)methyl]-2-methyl-4'-phenylmethoxy-6'-(phenylmethoxymethyl)spiro[7H-thieno[3,2-f][2]benzofuran-5,2'-oxane]
CID 143617327
[(3'R,4S,4'S,5'R,6'R)-7-chloro-6-[(4-ethylphenyl)methyl]-2-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[3H-chromene-4,2'-oxane]-2-yl]methanol
CID 68794050
(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
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
(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

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is CCc1ccc(Cc2csc3cc4c(cc23)[C@]2(OC4)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (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]?
The InChIKey is UWYSCVYAPILTIA-WYCSEUNKSA-N. The full InChI is InChI=1S/C52H50O6S/c1-2-37-23-25-38(26-24-37)27-44-36-59-48-28-43-34-57-52(46(43)29-45(44)48)51(56-33-42-21-13-6-14-22-42)50(55-32-41-19-11-5-12-20-41)49(54-31-40-17-9-4-10-18-40)47(58-52)35-53-30-39-15-7-3-8-16-39/h3-26,28-29,36,47,49-51H,2,27,30-35H2,1H3/t47-,49-,50+,51-,52+/m1/s1.
What are the key properties of (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]?
(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] has a molecular weight of 803.03 g/mol, XLogP of 11.11, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 59488803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).