(2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane

C39H60O7S — CID 88944954

IUPAC(2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane
SMILESCCCCOC[C@H]1OC(c2cc(CC3Cc4ccccc4S3)ccc2COOC)[C@H](OCCCC)C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C39H60O7S/c1-6-10-20-41-28-34-37(42-21-11-7-2)39(44-23-13-9-4)38(43-22-12-8-3)36(46-34)33-25-29(18-19-31(33)27-45-40-5)24-32-26-30-16-14-15-17-35(30)47-32/h14-19,25,32,34,36-39H,6-13,20-24,26-28H2,1-5H3/t32?,34-,36?,37-,38+,39?/m1/s1
InChIKeyKUFMOEAHAIPHFG-YOGNQLJXSA-N
MW672.97 g/mol
LogP8.84
Rot. Bonds23

About (2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane

(2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane (PubChem CID 88944954) has the molecular formula C39H60O7S and a molecular weight of 672.97 g/mol. Its IUPAC name is (2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane.

Molecular Properties

Compound Name(2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane
PubChem CID88944954
Molecular FormulaC39H60O7S
Molecular Weight672.97 g/mol
Exact Mass672.41
IUPAC Name(2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane
SMILESCCCCOC[C@H]1OC(c2cc(CC3Cc4ccccc4S3)ccc2COOC)[C@H](OCCCC)C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C39H60O7S/c1-6-10-20-41-28-34-37(42-21-11-7-2)39(44-23-13-9-4)38(43-22-12-8-3)36(46-34)33-25-29(18-19-31(33)27-45-40-5)24-32-26-30-16-14-15-17-35(30)47-32/h14-19,25,32,34,36-39H,6-13,20-24,26-28H2,1-5H3/t32?,34-,36?,37-,38+,39?/m1/s1
InChIKeyKUFMOEAHAIPHFG-YOGNQLJXSA-N
XLogP8.84
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.97
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane with MolForge

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Related Compounds

N-[2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-[(2S,4R)-2,3,4-tributoxy-5-(butoxymethyl)cyclohexyl]phenoxy]ethyl]acetamide
CID 71057539
(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-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-methyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]cyclohexa-2,4-dien-1-yl]oxyethanol
CID 71057540
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
(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
4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid
CID 89468664
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[6-[(4-methoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]oxane
CID 71110681
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
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
[5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate
CID 122661569
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
5-(4-fluorophenyl)-2-[[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]naphthalen-2-yl]methyl]-1,3-thiazole
CID 70650300

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane?
The IUPAC name of (2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane (CID 88944954) is (2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane.
What is the SMILES notation for (2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane?
The canonical SMILES for (2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane is CCCCOC[C@H]1OC(c2cc(CC3Cc4ccccc4S3)ccc2COOC)[C@H](OCCCC)C(OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane?
The InChIKey is KUFMOEAHAIPHFG-YOGNQLJXSA-N. The full InChI is InChI=1S/C39H60O7S/c1-6-10-20-41-28-34-37(42-21-11-7-2)39(44-23-13-9-4)38(43-22-12-8-3)36(46-34)33-25-29(18-19-31(33)27-45-40-5)24-32-26-30-16-14-15-17-35(30)47-32/h14-19,25,32,34,36-39H,6-13,20-24,26-28H2,1-5H3/t32?,34-,36?,37-,38+,39?/m1/s1.
What are the key properties of (2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane?
(2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane has a molecular weight of 672.97 g/mol, XLogP of 8.84, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane is sourced from PubChem (CID 88944954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).