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

C37H53ClO6S — CID 71199727

IUPAC4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
SMILESCCCCOC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C37H53ClO6S/c1-5-9-17-40-25-32-35(41-18-10-6-2)37(43-20-12-8-4)36(42-19-11-7-3)34(44-32)29-23-27(30(38)24-31(29)39)22-28-21-26-15-13-14-16-33(26)45-28/h13-16,21,23-24,32,34-37,39H,5-12,17-20,22,25H2,1-4H3/t32-,34+,35-,36+,37+/m1/s1
InChIKeyZASSMMJCJMWNEI-YEZGUQQHSA-N
MW661.35 g/mol
LogP9.66
Rot. Bonds20

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

4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol (PubChem CID 71199727) has the molecular formula C37H53ClO6S and a molecular weight of 661.35 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol.

Molecular Properties

Compound Name4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
PubChem CID71199727
Molecular FormulaC37H53ClO6S
Molecular Weight661.35 g/mol
Exact Mass660.33
IUPAC Name4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
SMILESCCCCOC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C37H53ClO6S/c1-5-9-17-40-25-32-35(41-18-10-6-2)37(43-20-12-8-4)36(42-19-11-7-3)34(44-32)29-23-27(30(38)24-31(29)39)22-28-21-26-15-13-14-16-33(26)45-28/h13-16,21,23-24,32,34-37,39H,5-12,17-20,22,25H2,1-4H3/t32-,34+,35-,36+,37+/m1/s1
InChIKeyZASSMMJCJMWNEI-YEZGUQQHSA-N
XLogP9.66
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.35
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol with MolForge

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Related Compounds

2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 67962061
5-chloro-4-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 89494904
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
(2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 89233862
(3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-4-chloro-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 90394882
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane
CID 90396819
(3S,5R)-2-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 66619879
2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 89283894
(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane
CID 89012348
(3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 70650758
5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol
CID 90308358
7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran
CID 90089106

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol?
The IUPAC name of 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) is 4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol.
What is the SMILES notation for 4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol?
The canonical SMILES for 4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol is CCCCOC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)c(Cl)cc2O)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of 4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol?
The InChIKey is ZASSMMJCJMWNEI-YEZGUQQHSA-N. The full InChI is InChI=1S/C37H53ClO6S/c1-5-9-17-40-25-32-35(41-18-10-6-2)37(43-20-12-8-4)36(42-19-11-7-3)34(44-32)29-23-27(30(38)24-31(29)39)22-28-21-26-15-13-14-16-33(26)45-28/h13-16,21,23-24,32,34-37,39H,5-12,17-20,22,25H2,1-4H3/t32-,34+,35-,36+,37+/m1/s1.
What are the key properties of 4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol?
4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol has a molecular weight of 661.35 g/mol, XLogP of 9.66, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol is sourced from PubChem (CID 71199727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).