(2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane

C40H44O3S — CID 90394934

IUPAC(2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane
SMILESCC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](c2cc(C(C)(C)c3cc4ccccc4s3)c(C)cc2C)O1
InChIInChI=1S/C40H44O3S/c1-6-32-23-35(41-25-29-15-9-7-10-16-29)39(42-26-30-17-11-8-12-18-30)38(43-32)33-24-34(28(3)21-27(33)2)40(4,5)37-22-31-19-13-14-20-36(31)44-37/h7-22,24,32,35,38-39H,6,23,25-26H2,1-5H3/t32-,35+,38+,39-/m1/s1
InChIKeyWDVDNWFEMUUSMU-NYZHFDGGSA-N
MW604.86 g/mol
LogP10.25
Rot. Bonds10

About (2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane

(2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane (PubChem CID 90394934) has the molecular formula C40H44O3S and a molecular weight of 604.86 g/mol. Its IUPAC name is (2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane
PubChem CID90394934
Molecular FormulaC40H44O3S
Molecular Weight604.86 g/mol
Exact Mass604.30
IUPAC Name(2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane
SMILESCC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](c2cc(C(C)(C)c3cc4ccccc4s3)c(C)cc2C)O1
InChIInChI=1S/C40H44O3S/c1-6-32-23-35(41-25-29-15-9-7-10-16-29)39(42-26-30-17-11-8-12-18-30)38(43-32)33-24-34(28(3)21-27(33)2)40(4,5)37-22-31-19-13-14-20-36(31)44-37/h7-22,24,32,35,38-39H,6,23,25-26H2,1-5H3/t32-,35+,38+,39-/m1/s1
InChIKeyWDVDNWFEMUUSMU-NYZHFDGGSA-N
XLogP10.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.86
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane?
The IUPAC name of (2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane (CID 90394934) is (2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane.
What is the SMILES notation for (2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane?
The canonical SMILES for (2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane is CC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](c2cc(C(C)(C)c3cc4ccccc4s3)c(C)cc2C)O1.
What is the InChIKey of (2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane?
The InChIKey is WDVDNWFEMUUSMU-NYZHFDGGSA-N. The full InChI is InChI=1S/C40H44O3S/c1-6-32-23-35(41-25-29-15-9-7-10-16-29)39(42-26-30-17-11-8-12-18-30)38(43-32)33-24-34(28(3)21-27(33)2)40(4,5)37-22-31-19-13-14-20-36(31)44-37/h7-22,24,32,35,38-39H,6,23,25-26H2,1-5H3/t32-,35+,38+,39-/m1/s1.
What are the key properties of (2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane?
(2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane has a molecular weight of 604.86 g/mol, XLogP of 10.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane is sourced from PubChem (CID 90394934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).