(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane

C38H56O5S — CID 90396819

IUPAC(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane
SMILESCCCCOC[C@@H]1C[C@H](OCCCC)[C@@H](OCCCC)[C@H](c2cc(Cc3cc4ccccc4s3)c(C)cc2OCCCC)O1
InChIInChI=1S/C38H56O5S/c1-6-10-18-39-27-31-26-35(41-20-12-8-3)38(42-21-13-9-4)37(43-31)33-25-30(28(5)22-34(33)40-19-11-7-2)24-32-23-29-16-14-15-17-36(29)44-32/h14-17,22-23,25,31,35,37-38H,6-13,18-21,24,26-27H2,1-5H3/t31-,35-,37-,38+/m0/s1
InChIKeyWBLYVWSOSPEFQW-ISNMDYFRSA-N
MW624.93 g/mol
LogP10.00
Rot. Bonds20

About (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane

(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane (PubChem CID 90396819) has the molecular formula C38H56O5S and a molecular weight of 624.93 g/mol. Its IUPAC name is (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane
PubChem CID90396819
Molecular FormulaC38H56O5S
Molecular Weight624.93 g/mol
Exact Mass624.38
IUPAC Name(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane
SMILESCCCCOC[C@@H]1C[C@H](OCCCC)[C@@H](OCCCC)[C@H](c2cc(Cc3cc4ccccc4s3)c(C)cc2OCCCC)O1
InChIInChI=1S/C38H56O5S/c1-6-10-18-39-27-31-26-35(41-20-12-8-3)38(42-21-13-9-4)37(43-31)33-25-30(28(5)22-34(33)40-19-11-7-2)24-32-23-29-16-14-15-17-36(29)44-32/h14-17,22-23,25,31,35,37-38H,6-13,18-21,24,26-27H2,1-5H3/t31-,35-,37-,38+/m0/s1
InChIKeyWBLYVWSOSPEFQW-ISNMDYFRSA-N
XLogP10.00
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.93
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 89233862
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
[4,5-diacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]oxan-2-yl]methyl acetate
CID 123713381
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 67962061
(4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol
CID 89049910
2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene
CID 70870426
2-[[5-bromo-4-butoxy-2-(trifluoromethyl)phenyl]methyl]-1-benzothiophene
CID 90396831
2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123954424
(3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol
CID 90396839
2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123535377
(2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 163603305

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane?
The IUPAC name of (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane (CID 90396819) is (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane.
What is the SMILES notation for (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane?
The canonical SMILES for (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane is CCCCOC[C@@H]1C[C@H](OCCCC)[C@@H](OCCCC)[C@H](c2cc(Cc3cc4ccccc4s3)c(C)cc2OCCCC)O1.
What is the InChIKey of (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane?
The InChIKey is WBLYVWSOSPEFQW-ISNMDYFRSA-N. The full InChI is InChI=1S/C38H56O5S/c1-6-10-18-39-27-31-26-35(41-20-12-8-3)38(42-21-13-9-4)37(43-31)33-25-30(28(5)22-34(33)40-19-11-7-2)24-32-23-29-16-14-15-17-36(29)44-32/h14-17,22-23,25,31,35,37-38H,6-13,18-21,24,26-27H2,1-5H3/t31-,35-,37-,38+/m0/s1.
What are the key properties of (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane?
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane has a molecular weight of 624.93 g/mol, XLogP of 10.00, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane is sourced from PubChem (CID 90396819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).