(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol

C29H42O11S — CID 160635908

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc3c(s2)CCCC3)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H28O6S.C7H14O5/c1-27-16-7-6-12(8-14-10-13-4-2-3-5-18(13)29-14)9-15(16)22-21(26)20(25)19(24)17(11-23)28-22;1-3-5(9)7(11)6(10)4(2-8)12-3/h6-7,9-10,17,19-26H,2-5,8,11H2,1H3;3-11H,2H2,1H3/t17-,19-,20+,21-,22+;3-,4+,5-,6+,7+/m10/s1
InChIKeyRINMAUOOSHIEMN-HSHAIUCISA-N
MW598.71 g/mol
LogP-0.41
Rot. Bonds6

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol (PubChem CID 160635908) has the molecular formula C29H42O11S and a molecular weight of 598.71 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
PubChem CID160635908
Molecular FormulaC29H42O11S
Molecular Weight598.71 g/mol
Exact Mass598.24
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
SMILESCOc1ccc(Cc2cc3c(s2)CCCC3)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H28O6S.C7H14O5/c1-27-16-7-6-12(8-14-10-13-4-2-3-5-18(13)29-14)9-15(16)22-21(26)20(25)19(24)17(11-23)28-22;1-3-5(9)7(11)6(10)4(2-8)12-3/h6-7,9-10,17,19-26H,2-5,8,11H2,1H3;3-11H,2H2,1H3/t17-,19-,20+,21-,22+;3-,4+,5-,6+,7+/m10/s1
InChIKeyRINMAUOOSHIEMN-HSHAIUCISA-N
XLogP-0.41
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 5-0.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498374
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol)
CID 161147129
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285744
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methoxy-2-(trifluoromethoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498876
2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid
CID 67632500
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-4-(trifluoromethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 161011440
[4-methoxy-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl] cyclohexanecarboxylate
CID 67633868
(2S,3R,4R,5S,6R)-2-[5-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(dideuterio)methyl]-4-chloro-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285738
(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
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[(4-methoxyphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxane-3,4,5-triol
CID 85473067
1-[2,4-dimethoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 59974727
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-methyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 130226072

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol (CID 160635908) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol is COc1ccc(Cc2cc3c(s2)CCCC3)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol?
The InChIKey is RINMAUOOSHIEMN-HSHAIUCISA-N. The full InChI is InChI=1S/C22H28O6S.C7H14O5/c1-27-16-7-6-12(8-14-10-13-4-2-3-5-18(13)29-14)9-15(16)22-21(26)20(25)19(24)17(11-23)28-22;1-3-5(9)7(11)6(10)4(2-8)12-3/h6-7,9-10,17,19-26H,2-5,8,11H2,1H3;3-11H,2H2,1H3/t17-,19-,20+,21-,22+;3-,4+,5-,6+,7+/m10/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol has a molecular weight of 598.71 g/mol, XLogP of -0.41, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 160635908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).