(3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H24O6S — CID 71057666

IUPAC(3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2cc(CC3Cc4ccccc4S3)ccc2O)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C21H24O6S/c22-10-16-18(24)19(25)20(26)21(27-16)14-8-11(5-6-15(14)23)7-13-9-12-3-1-2-4-17(12)28-13/h1-6,8,13,16,18-26H,7,9-10H2/t13?,16?,18-,19?,20-,21?/m1/s1
InChIKeyQLKHCRABHZCMHC-XHLOGHMESA-N
MW404.48 g/mol
LogP1.17
Rot. Bonds4

About (3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71057666) has the molecular formula C21H24O6S and a molecular weight of 404.48 g/mol. Its IUPAC name is (3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71057666
Molecular FormulaC21H24O6S
Molecular Weight404.48 g/mol
Exact Mass404.13
IUPAC Name(3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2cc(CC3Cc4ccccc4S3)ccc2O)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C21H24O6S/c22-10-16-18(24)19(25)20(26)21(27-16)14-8-11(5-6-15(14)23)7-13-9-12-3-1-2-4-17(12)28-13/h1-6,8,13,16,18-26H,7,9-10H2/t13?,16?,18-,19?,20-,21?/m1/s1
InChIKeyQLKHCRABHZCMHC-XHLOGHMESA-N
XLogP1.17
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-5-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
CID 58843593
calcium;bis((2S,3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);bis(4-(azulen-2-ylmethyl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenolate)
CID 172726105
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[2-hydroxy-5-[(5-methyl-1H-inden-2-yl)methyl]phenyl]oxane-3,4,5-triol
CID 71057560
(3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10475978
(3R,4R,5S)-2-[(2Z,4E)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-fluoro-6-methoxyhepta-2,4,6-trienyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 88944892
(2R)-2-[2-fluoro-4-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175444533
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-4-[(4-thiophen-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 154638806
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
2-(2,6-dihydroxy-4-phenylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5324504
benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 118064590
(3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one
CID 154812538
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71057666) is (3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(c2cc(CC3Cc4ccccc4S3)ccc2O)[C@H](O)C(O)[C@@H]1O.
What is the InChIKey of (3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QLKHCRABHZCMHC-XHLOGHMESA-N. The full InChI is InChI=1S/C21H24O6S/c22-10-16-18(24)19(25)20(26)21(27-16)14-8-11(5-6-15(14)23)7-13-9-12-3-1-2-4-17(12)28-13/h1-6,8,13,16,18-26H,7,9-10H2/t13?,16?,18-,19?,20-,21?/m1/s1.
What are the key properties of (3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 404.48 g/mol, XLogP of 1.17, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-[5-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71057666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).