(2R,3S,4R)-4-(1-benzothiophen-7-ylmethoxy)-2-ethyl-5-methoxy-3-phenylmethoxyoxolane

C23H26O4S — CID 139708213

IUPAC(2R,3S,4R)-4-(1-benzothiophen-7-ylmethoxy)-2-ethyl-5-methoxy-3-phenylmethoxyoxolane
SMILESCC[C@H]1OC(OC)[C@H](OCc2cccc3ccsc23)[C@H]1OCc1ccccc1
InChIInChI=1S/C23H26O4S/c1-3-19-20(25-14-16-8-5-4-6-9-16)21(23(24-2)27-19)26-15-18-11-7-10-17-12-13-28-22(17)18/h4-13,19-21,23H,3,14-15H2,1-2H3/t19-,20+,21-,23?/m1/s1
InChIKeyKFNVJNZWSJNDTB-MMHMDJKXSA-N
MW398.52 g/mol
LogP5.15
Rot. Bonds8

About (2R,3S,4R)-4-(1-benzothiophen-7-ylmethoxy)-2-ethyl-5-methoxy-3-phenylmethoxyoxolane

(2R,3S,4R)-4-(1-benzothiophen-7-ylmethoxy)-2-ethyl-5-methoxy-3-phenylmethoxyoxolane (PubChem CID 139708213) has the molecular formula C23H26O4S and a molecular weight of 398.52 g/mol. Its IUPAC name is (2R,3S,4R)-4-(1-benzothiophen-7-ylmethoxy)-2-ethyl-5-methoxy-3-phenylmethoxyoxolane.

Molecular Properties

Compound Name(2R,3S,4R)-4-(1-benzothiophen-7-ylmethoxy)-2-ethyl-5-methoxy-3-phenylmethoxyoxolane
PubChem CID139708213
Molecular FormulaC23H26O4S
Molecular Weight398.52 g/mol
Exact Mass398.16
IUPAC Name(2R,3S,4R)-4-(1-benzothiophen-7-ylmethoxy)-2-ethyl-5-methoxy-3-phenylmethoxyoxolane
SMILESCC[C@H]1OC(OC)[C@H](OCc2cccc3ccsc23)[C@H]1OCc1ccccc1
InChIInChI=1S/C23H26O4S/c1-3-19-20(25-14-16-8-5-4-6-9-16)21(23(24-2)27-19)26-15-18-11-7-10-17-12-13-28-22(17)18/h4-13,19-21,23H,3,14-15H2,1-2H3/t19-,20+,21-,23?/m1/s1
InChIKeyKFNVJNZWSJNDTB-MMHMDJKXSA-N
XLogP5.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
(2R,3S,4R)-2-ethyl-3-[(2-fluorophenyl)methoxy]-5-methoxy-4-[(3-methylphenyl)methoxy]oxolane
CID 15389968
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
(2S,3S,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 67155731
(2S,3S,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanylmethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 50906249
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
(2R,3S,4R)-2-ethyl-3-[(2-fluorophenyl)methoxy]-5-methoxy-4-[(2-methylphenyl)methoxy]oxolane
CID 15389967
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2R,3R,4R,5R,6R)-5-fluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59651545
2-methoxy-6-(methylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 134832275
2-[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol
CID 67629587

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-(1-benzothiophen-7-ylmethoxy)-2-ethyl-5-methoxy-3-phenylmethoxyoxolane?
The IUPAC name of (2R,3S,4R)-4-(1-benzothiophen-7-ylmethoxy)-2-ethyl-5-methoxy-3-phenylmethoxyoxolane (CID 139708213) is (2R,3S,4R)-4-(1-benzothiophen-7-ylmethoxy)-2-ethyl-5-methoxy-3-phenylmethoxyoxolane.
What is the SMILES notation for (2R,3S,4R)-4-(1-benzothiophen-7-ylmethoxy)-2-ethyl-5-methoxy-3-phenylmethoxyoxolane?
The canonical SMILES for (2R,3S,4R)-4-(1-benzothiophen-7-ylmethoxy)-2-ethyl-5-methoxy-3-phenylmethoxyoxolane is CC[C@H]1OC(OC)[C@H](OCc2cccc3ccsc23)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3S,4R)-4-(1-benzothiophen-7-ylmethoxy)-2-ethyl-5-methoxy-3-phenylmethoxyoxolane?
The InChIKey is KFNVJNZWSJNDTB-MMHMDJKXSA-N. The full InChI is InChI=1S/C23H26O4S/c1-3-19-20(25-14-16-8-5-4-6-9-16)21(23(24-2)27-19)26-15-18-11-7-10-17-12-13-28-22(17)18/h4-13,19-21,23H,3,14-15H2,1-2H3/t19-,20+,21-,23?/m1/s1.
What are the key properties of (2R,3S,4R)-4-(1-benzothiophen-7-ylmethoxy)-2-ethyl-5-methoxy-3-phenylmethoxyoxolane?
(2R,3S,4R)-4-(1-benzothiophen-7-ylmethoxy)-2-ethyl-5-methoxy-3-phenylmethoxyoxolane has a molecular weight of 398.52 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-(1-benzothiophen-7-ylmethoxy)-2-ethyl-5-methoxy-3-phenylmethoxyoxolane is sourced from PubChem (CID 139708213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).