[(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol

C46H44O6S — CID 59278965

IUPAC[(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol
SMILESOCc1cccc2c3c(ccc12)[C@]1(OC3)S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C46H44O6S/c47-26-37-22-13-23-39-38(37)24-25-41-40(39)31-52-46(41)45(51-30-36-20-11-4-12-21-36)44(50-29-35-18-9-3-10-19-35)43(49-28-34-16-7-2-8-17-34)42(53-46)32-48-27-33-14-5-1-6-15-33/h1-25,42-45,47H,26-32H2/t42-,43-,44+,45-,46+/m1/s1
InChIKeyCECAUUCHVWNOBT-PSKPMRIASA-N
MW724.92 g/mol
LogP9.10
Rot. Bonds14

About [(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol

[(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol (PubChem CID 59278965) has the molecular formula C46H44O6S and a molecular weight of 724.92 g/mol. Its IUPAC name is [(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol.

Molecular Properties

Compound Name[(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol
PubChem CID59278965
Molecular FormulaC46H44O6S
Molecular Weight724.92 g/mol
Exact Mass724.29
IUPAC Name[(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol
SMILESOCc1cccc2c3c(ccc12)[C@]1(OC3)S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C46H44O6S/c47-26-37-22-13-23-39-38(37)24-25-41-40(39)31-52-46(41)45(51-30-36-20-11-4-12-21-36)44(50-29-35-18-9-3-10-19-35)43(49-28-34-16-7-2-8-17-34)42(53-46)32-48-27-33-14-5-1-6-15-33/h1-25,42-45,47H,26-32H2/t42-,43-,44+,45-,46+/m1/s1
InChIKeyCECAUUCHVWNOBT-PSKPMRIASA-N
XLogP9.10
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.92
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol with MolForge

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Related Compounds

(3S,3'R,4'S,5'S,6'R)-5-ethyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]
CID 59279091
[(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'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-oxane]-5-yl]methanol
CID 68510908
(3R,4S,5R,6R)-2-[1,5-bis(phosphanyloxymethyl)naphthalen-2-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 59488835
(3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 154551605
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
1-[(3S,4S,5R)-3-fluoro-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]ethanone
CID 118108810
(3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 59243507
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
CID 101437062
[4-(phenylmethoxymethyl)naphthalen-1-yl]methanol
CID 146459770
[3-fluoro-2-(phenylmethoxymethoxy)phenyl]methanol
CID 102939875
[(2S,3R,4S,5R,6R)-2-ethoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 15756018

Frequently Asked Questions

What is the IUPAC name of [(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol?
The IUPAC name of [(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol (CID 59278965) is [(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol.
What is the SMILES notation for [(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol?
The canonical SMILES for [(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol is OCc1cccc2c3c(ccc12)[C@]1(OC3)S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol?
The InChIKey is CECAUUCHVWNOBT-PSKPMRIASA-N. The full InChI is InChI=1S/C46H44O6S/c47-26-37-22-13-23-39-38(37)24-25-41-40(39)31-52-46(41)45(51-30-36-20-11-4-12-21-36)44(50-29-35-18-9-3-10-19-35)43(49-28-34-16-7-2-8-17-34)42(53-46)32-48-27-33-14-5-1-6-15-33/h1-25,42-45,47H,26-32H2/t42-,43-,44+,45-,46+/m1/s1.
What are the key properties of [(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol?
[(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol has a molecular weight of 724.92 g/mol, XLogP of 9.10, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3'R,4'S,5'S,6'R)-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1H-benzo[e][2]benzofuran-3,2'-thiane]-6-yl]methanol is sourced from PubChem (CID 59278965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).