(2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane

C43H42O4S — CID 66606042

IUPAC(2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
SMILESCC[C@H]1O[C@@H](c2cccc(Cc3cc4ccccc4s3)c2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C43H42O4S/c1-2-38-41(44-28-31-15-6-3-7-16-31)43(46-30-33-19-10-5-11-20-33)42(45-29-32-17-8-4-9-18-32)40(47-38)36-23-14-21-34(25-36)26-37-27-35-22-12-13-24-39(35)48-37/h3-25,27,38,40-43H,2,26,28-30H2,1H3/t38-,40+,41-,42+,43+/m1/s1
InChIKeyLLKDBCLIJWBOTL-ZAIYSUOQSA-N
MW654.87 g/mol
LogP10.10
Rot. Bonds13

About (2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane

(2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 66606042) has the molecular formula C43H42O4S and a molecular weight of 654.87 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
PubChem CID66606042
Molecular FormulaC43H42O4S
Molecular Weight654.87 g/mol
Exact Mass654.28
IUPAC Name(2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
SMILESCC[C@H]1O[C@@H](c2cccc(Cc3cc4ccccc4s3)c2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C43H42O4S/c1-2-38-41(44-28-31-15-6-3-7-16-31)43(46-30-33-19-10-5-11-20-33)42(45-29-32-17-8-4-9-18-32)40(47-38)36-23-14-21-34(25-36)26-37-27-35-22-12-13-24-39(35)48-37/h3-25,27,38,40-43H,2,26,28-30H2,1H3/t38-,40+,41-,42+,43+/m1/s1
InChIKeyLLKDBCLIJWBOTL-ZAIYSUOQSA-N
XLogP10.10
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.87
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4R,5R)-2-[3-[(5-ethyl-1-benzothiophen-2-yl)methyl]naphthalen-1-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67156415
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 67962061
2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzoic acid
CID 58242648
tert-butyl N-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]carbamate
CID 58843540
2-chloro-5-[(2S,3S,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]benzaldehyde
CID 58242570
2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene
CID 58239056
(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 58242550
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 20743032
2-(3-methoxyphenyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 74036259
2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid
CID 71199724

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane (CID 66606042) is (2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane is CC[C@H]1O[C@@H](c2cccc(Cc3cc4ccccc4s3)c2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is LLKDBCLIJWBOTL-ZAIYSUOQSA-N. The full InChI is InChI=1S/C43H42O4S/c1-2-38-41(44-28-31-15-6-3-7-16-31)43(46-30-33-19-10-5-11-20-33)42(45-29-32-17-8-4-9-18-32)40(47-38)36-23-14-21-34(25-36)26-37-27-35-22-12-13-24-39(35)48-37/h3-25,27,38,40-43H,2,26,28-30H2,1H3/t38-,40+,41-,42+,43+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane?
(2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 654.87 g/mol, XLogP of 10.10, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 66606042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).