6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine

C57H56O7S — CID 122439106

IUPAC6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1cc(OCc2ccccc2)c([C@@H]2S[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C57H56O7S/c1-41-31-51(61-36-43-19-9-3-10-20-43)49(34-48(41)32-47-27-28-50-52(33-47)60-30-29-59-50)57-56(64-39-46-25-15-6-16-26-46)55(63-38-45-23-13-5-14-24-45)54(62-37-44-21-11-4-12-22-44)53(65-57)40-58-35-42-17-7-2-8-18-42/h2-28,31,33-34,53-57H,29-30,32,35-40H2,1H3/t53-,54-,55+,56-,57+/m1/s1
InChIKeyUARTUVLZHKJQEM-BVXVQZQTSA-N
MW885.14 g/mol
LogP12.07
Rot. Bonds19

About 6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine

6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 122439106) has the molecular formula C57H56O7S and a molecular weight of 885.14 g/mol. Its IUPAC name is 6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID122439106
Molecular FormulaC57H56O7S
Molecular Weight885.14 g/mol
Exact Mass884.37
IUPAC Name6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1cc(OCc2ccccc2)c([C@@H]2S[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C57H56O7S/c1-41-31-51(61-36-43-19-9-3-10-20-43)49(34-48(41)32-47-27-28-50-52(33-47)60-30-29-59-50)57-56(64-39-46-25-15-6-16-26-46)55(63-38-45-23-13-5-14-24-45)54(62-37-44-21-11-4-12-22-44)53(65-57)40-58-35-42-17-7-2-8-18-42/h2-28,31,33-34,53-57H,29-30,32,35-40H2,1H3/t53-,54-,55+,56-,57+/m1/s1
InChIKeyUARTUVLZHKJQEM-BVXVQZQTSA-N
XLogP12.07
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.14
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine (CID 122439106) is 6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine is Cc1cc(OCc2ccccc2)c([C@@H]2S[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is UARTUVLZHKJQEM-BVXVQZQTSA-N. The full InChI is InChI=1S/C57H56O7S/c1-41-31-51(61-36-43-19-9-3-10-20-43)49(34-48(41)32-47-27-28-50-52(33-47)60-30-29-59-50)57-56(64-39-46-25-15-6-16-26-46)55(63-38-45-23-13-5-14-24-45)54(62-37-44-21-11-4-12-22-44)53(65-57)40-58-35-42-17-7-2-8-18-42/h2-28,31,33-34,53-57H,29-30,32,35-40H2,1H3/t53-,54-,55+,56-,57+/m1/s1.
What are the key properties of 6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine?
6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 885.14 g/mol, XLogP of 12.07, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-methyl-4-phenylmethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 122439106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).