(3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol

C23H31NO6 — CID 90240721

IUPAC(3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol
SMILESCOc1cc(CCC(CC2OC[C@@H](O)[C@H](O)[C@H]2O)NCc2ccccc2)ccc1O
InChIInChI=1S/C23H31NO6/c1-29-20-11-15(8-10-18(20)25)7-9-17(24-13-16-5-3-2-4-6-16)12-21-23(28)22(27)19(26)14-30-21/h2-6,8,10-11,17,19,21-28H,7,9,12-14H2,1H3/t17?,19-,21?,22+,23+/m1/s1
InChIKeyFBINMDPCOIEWLW-ILNBWQFBSA-N
MW417.50 g/mol
LogP1.36
Rot. Bonds9

About (3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol

(3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol (PubChem CID 90240721) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is (3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol
PubChem CID90240721
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name(3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol
SMILESCOc1cc(CCC(CC2OC[C@@H](O)[C@H](O)[C@H]2O)NCc2ccccc2)ccc1O
InChIInChI=1S/C23H31NO6/c1-29-20-11-15(8-10-18(20)25)7-9-17(24-13-16-5-3-2-4-6-16)12-21-23(28)22(27)19(26)14-30-21/h2-6,8,10-11,17,19,21-28H,7,9,12-14H2,1H3/t17?,19-,21?,22+,23+/m1/s1
InChIKeyFBINMDPCOIEWLW-ILNBWQFBSA-N
XLogP1.36
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol with MolForge

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Related Compounds

2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol
CID 123753142
ethyl 2-[[4-(3,4-dimethoxyphenyl)-1-(3,4,5-trihydroxyoxan-2-yl)butan-2-yl]amino]-2-phenylacetate
CID 123575063
(2R,3S,4S,5R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]oxane-3,4,5-triol
CID 11993025
2-[2-hydroxy-4-(3,4,5-trimethoxyphenyl)butyl]oxane-3,4,5-triol
CID 123561847
(3R,4S,5R)-2-(2-hydroxy-4-phenylbutyl)oxane-3,4,5-triol
CID 66823010
4-[3-[(4-tert-butylphenyl)methylamino]butyl]-2-methoxyphenol
CID 71276956
2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol
CID 86302813
4-[3-[(4-tert-butylphenyl)methylamino]butyl]-2-methoxyphenol;ethane
CID 144539772
2-methoxy-4-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]butyl]phenol
CID 71277050
4-[3-(4-benzylpiperidin-1-yl)butyl]-2-methoxyphenol;ethane
CID 144539907
4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxyphenol
CID 81396225
2-methoxy-4-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol
CID 43225616

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol (CID 90240721) is (3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol is COc1cc(CCC(CC2OC[C@@H](O)[C@H](O)[C@H]2O)NCc2ccccc2)ccc1O.
What is the InChIKey of (3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol?
The InChIKey is FBINMDPCOIEWLW-ILNBWQFBSA-N. The full InChI is InChI=1S/C23H31NO6/c1-29-20-11-15(8-10-18(20)25)7-9-17(24-13-16-5-3-2-4-6-16)12-21-23(28)22(27)19(26)14-30-21/h2-6,8,10-11,17,19,21-28H,7,9,12-14H2,1H3/t17?,19-,21?,22+,23+/m1/s1.
What are the key properties of (3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol?
(3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol has a molecular weight of 417.50 g/mol, XLogP of 1.36, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[2-(benzylamino)-4-(4-hydroxy-3-methoxyphenyl)butyl]oxane-3,4,5-triol is sourced from PubChem (CID 90240721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).