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

C40H60O8S — CID 89233862

IUPAC(2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
SMILESCCCCOC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2OCCOOC)[C@H](OCCCC)C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C40H60O8S/c1-6-10-20-42-29-35-38(44-21-11-7-2)40(46-23-13-9-4)39(45-22-12-8-3)37(48-35)33-27-30(18-19-34(33)43-24-25-47-41-5)26-32-28-31-16-14-15-17-36(31)49-32/h14-19,27-28,35,37-40H,6-13,20-26,29H2,1-5H3/t35-,37+,38-,39+,40?/m1/s1
InChIKeyKGNLSGMGVIOPSA-VTSAKEHISA-N
MW700.98 g/mol
LogP9.26
Rot. Bonds25

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

(2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane (PubChem CID 89233862) has the molecular formula C40H60O8S and a molecular weight of 700.98 g/mol. Its IUPAC name is (2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane.

Molecular Properties

Compound Name(2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
PubChem CID89233862
Molecular FormulaC40H60O8S
Molecular Weight700.98 g/mol
Exact Mass700.40
IUPAC Name(2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
SMILESCCCCOC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2OCCOOC)[C@H](OCCCC)C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C40H60O8S/c1-6-10-20-42-29-35-38(44-21-11-7-2)40(46-23-13-9-4)39(45-22-12-8-3)37(48-35)33-27-30(18-19-34(33)43-24-25-47-41-5)26-32-28-31-16-14-15-17-36(31)49-32/h14-19,27-28,35,37-40H,6-13,20-26,29H2,1-5H3/t35-,37+,38-,39+,40?/m1/s1
InChIKeyKGNLSGMGVIOPSA-VTSAKEHISA-N
XLogP9.26
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.98
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

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-(1-benzothiophen-2-ylmethyl)-5-chloro-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 71199727
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 67962061
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxane
CID 90396819
(2R,3R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-(methylperoxymethyl)phenyl]oxane
CID 88944954
4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid
CID 89468664
(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
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
(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
(2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 66606042
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
2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine
CID 88944959

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane?
The IUPAC name of (2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane (CID 89233862) is (2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane.
What is the SMILES notation for (2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane?
The canonical SMILES for (2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane is CCCCOC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2OCCOOC)[C@H](OCCCC)C(OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane?
The InChIKey is KGNLSGMGVIOPSA-VTSAKEHISA-N. The full InChI is InChI=1S/C40H60O8S/c1-6-10-20-42-29-35-38(44-21-11-7-2)40(46-23-13-9-4)39(45-22-12-8-3)37(48-35)33-27-30(18-19-34(33)43-24-25-47-41-5)26-32-28-31-16-14-15-17-36(31)49-32/h14-19,27-28,35,37-40H,6-13,20-26,29H2,1-5H3/t35-,37+,38-,39+,40?/m1/s1.
What are the key properties of (2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane?
(2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane has a molecular weight of 700.98 g/mol, XLogP of 9.26, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane is sourced from PubChem (CID 89233862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).