(3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol

C49H47BrO7S — CID 122439109

IUPAC(3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
SMILESOC1(c2ccc(Br)c(Cc3ccc4c(c3)OCCO4)c2)S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C49H47BrO7S/c50-42-23-22-41(29-40(42)27-39-21-24-43-44(28-39)54-26-25-53-43)49(51)48(57-33-38-19-11-4-12-20-38)47(56-32-37-17-9-3-10-18-37)46(55-31-36-15-7-2-8-16-36)45(58-49)34-52-30-35-13-5-1-6-14-35/h1-24,28-29,45-48,51H,25-27,30-34H2/t45-,46-,47+,48-,49?/m1/s1
InChIKeyCBVVVIXJQXTKLQ-ZQROTMPRSA-N
MW859.88 g/mol
LogP10.04
Rot. Bonds16

About (3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol

(3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol (PubChem CID 122439109) has the molecular formula C49H47BrO7S and a molecular weight of 859.88 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
PubChem CID122439109
Molecular FormulaC49H47BrO7S
Molecular Weight859.88 g/mol
Exact Mass858.22
IUPAC Name(3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
SMILESOC1(c2ccc(Br)c(Cc3ccc4c(c3)OCCO4)c2)S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C49H47BrO7S/c50-42-23-22-41(29-40(42)27-39-21-24-43-44(28-39)54-26-25-53-43)49(51)48(57-33-38-19-11-4-12-20-38)47(56-32-37-17-9-3-10-18-37)46(55-31-36-15-7-2-8-16-36)45(58-49)34-52-30-35-13-5-1-6-14-35/h1-24,28-29,45-48,51H,25-27,30-34H2/t45-,46-,47+,48-,49?/m1/s1
InChIKeyCBVVVIXJQXTKLQ-ZQROTMPRSA-N
XLogP10.04
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.88
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol with MolForge

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Related Compounds

(3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 154551605
(3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 86655201
(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
[(3S,4S,5R)-6-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-(hydroxymethyl)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 122451109
[6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123647819
(3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 46202242
(2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde
CID 122451115
(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxy-2-methylphenyl)-hydroxymethyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 67069093
(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
(4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol
CID 118086842
(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
(3R,5R)-2-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 163980748

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
The IUPAC name of (3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol (CID 122439109) is (3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol.
What is the SMILES notation for (3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
The canonical SMILES for (3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol is OC1(c2ccc(Br)c(Cc3ccc4c(c3)OCCO4)c2)S[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
The InChIKey is CBVVVIXJQXTKLQ-ZQROTMPRSA-N. The full InChI is InChI=1S/C49H47BrO7S/c50-42-23-22-41(29-40(42)27-39-21-24-43-44(28-39)54-26-25-53-43)49(51)48(57-33-38-19-11-4-12-20-38)47(56-32-37-17-9-3-10-18-37)46(55-31-36-15-7-2-8-16-36)45(58-49)34-52-30-35-13-5-1-6-14-35/h1-24,28-29,45-48,51H,25-27,30-34H2/t45-,46-,47+,48-,49?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol?
(3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol has a molecular weight of 859.88 g/mol, XLogP of 10.04, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol is sourced from PubChem (CID 122439109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).