(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol

C22H25NO6 — CID 58948010

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol
SMILESCOc1ccc(Cn2ccc3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc32)cc1
InChIInChI=1S/C22H25NO6/c1-28-16-6-2-13(3-7-16)11-23-9-8-14-4-5-15(10-17(14)23)22-21(27)20(26)19(25)18(12-24)29-22/h2-10,18-22,24-27H,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyLZGVMFBTUMXTPR-BDHVOXNPSA-N
MW399.44 g/mol
LogP1.21
Rot. Bonds5

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol (PubChem CID 58948010) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol
PubChem CID58948010
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol
SMILESCOc1ccc(Cn2ccc3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc32)cc1
InChIInChI=1S/C22H25NO6/c1-28-16-6-2-13(3-7-16)11-23-9-8-14-4-5-15(10-17(14)23)22-21(27)20(26)19(25)18(12-24)29-22/h2-10,18-22,24-27H,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyLZGVMFBTUMXTPR-BDHVOXNPSA-N
XLogP1.21
TPSA104.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-propan-2-yloxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol
CID 58948006
(2S,3R,4R,5S,6R)-2-[1-[(4-fluorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58948007
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-methoxybenzenecarboximidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89304864
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[2-(4-methoxyphenyl)ethyl]-1-benzothiophen-5-yl]oxane-3,4,5-triol
CID 58947999
(2R,3S,4R,5S,6R)-2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71730535
2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78161852
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-[(4-methoxyphenyl)methyl]-4-methylthiophen-2-yl]oxane-3,4,5-triol
CID 56673700
(2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 149372509
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10127088
2-[1-[(4-chlorophenyl)methyl]indol-6-yl]-6-(hydroxymethyl)oxan-4-ol
CID 143099696
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2S)-2-methoxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71206755
N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide
CID 143209504

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol (CID 58948010) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol is COc1ccc(Cn2ccc3ccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc32)cc1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol?
The InChIKey is LZGVMFBTUMXTPR-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H25NO6/c1-28-16-6-2-13(3-7-16)11-23-9-8-14-4-5-15(10-17(14)23)22-21(27)20(26)19(25)18(12-24)29-22/h2-10,18-22,24-27H,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol has a molecular weight of 399.44 g/mol, XLogP of 1.21, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[1-[(4-methoxyphenyl)methyl]indol-6-yl]oxane-3,4,5-triol is sourced from PubChem (CID 58948010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).