2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid

C39H56O8S — CID 71199724

IUPAC2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid
SMILESCCCCOC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2OCC(=O)O)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C39H56O8S/c1-5-9-19-42-26-33-37(43-20-10-6-2)39(45-22-12-8-4)38(44-21-11-7-3)36(47-33)31-24-28(17-18-32(31)46-27-35(40)41)23-30-25-29-15-13-14-16-34(29)48-30/h13-18,24-25,33,36-39H,5-12,19-23,26-27H2,1-4H3,(H,40,41)/t33-,36+,37-,38+,39+/m1/s1
InChIKeyYPFBADUHNNUIIY-QQYMBSMASA-N
MW684.94 g/mol
LogP8.77
Rot. Bonds23

About 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid

2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid (PubChem CID 71199724) has the molecular formula C39H56O8S and a molecular weight of 684.94 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid
PubChem CID71199724
Molecular FormulaC39H56O8S
Molecular Weight684.94 g/mol
Exact Mass684.37
IUPAC Name2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid
SMILESCCCCOC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2OCC(=O)O)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C39H56O8S/c1-5-9-19-42-26-33-37(43-20-10-6-2)39(45-22-12-8-4)38(44-21-11-7-3)36(47-33)31-24-28(17-18-32(31)46-27-35(40)41)23-30-25-29-15-13-14-16-34(29)48-30/h13-18,24-25,33,36-39H,5-12,19-23,26-27H2,1-4H3,(H,40,41)/t33-,36+,37-,38+,39+/m1/s1
InChIKeyYPFBADUHNNUIIY-QQYMBSMASA-N
XLogP8.77
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.94
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 89233862
4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 71199727
4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid
CID 89468664
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 67962061
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
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane
CID 90396819
(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-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tribenzyl-3,4,5-trihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-2-yl]phenoxy]acetic acid
CID 67187031
(2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 66606042
2-[4-(2-phenyl-1-thiophen-2-ylethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenoxy]acetic acid
CID 69476139
2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine
CID 88944959
[5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate
CID 122661569

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid?
The IUPAC name of 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) is 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid is CCCCOC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2OCC(=O)O)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid?
The InChIKey is YPFBADUHNNUIIY-QQYMBSMASA-N. The full InChI is InChI=1S/C39H56O8S/c1-5-9-19-42-26-33-37(43-20-10-6-2)39(45-22-12-8-4)38(44-21-11-7-3)36(47-33)31-24-28(17-18-32(31)46-27-35(40)41)23-30-25-29-15-13-14-16-34(29)48-30/h13-18,24-25,33,36-39H,5-12,19-23,26-27H2,1-4H3,(H,40,41)/t33-,36+,37-,38+,39+/m1/s1.
What are the key properties of 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid?
2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid has a molecular weight of 684.94 g/mol, XLogP of 8.77, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 71199724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).