(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H29NO7 — CID 58340859

IUPAC(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)NCCO2
InChIInChI=1S/C23H29NO7/c1-2-29-17-6-4-14(23-22(28)21(27)20(26)19(12-25)31-23)11-15(17)9-13-3-5-18-16(10-13)24-7-8-30-18/h3-6,10-11,19-28H,2,7-9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyLSLDLSNXGSDSSM-ZQGJOIPISA-N
MW431.49 g/mol
LogP1.00
Rot. Bonds6

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

(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58340859) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58340859
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)NCCO2
InChIInChI=1S/C23H29NO7/c1-2-29-17-6-4-14(23-22(28)21(27)20(26)19(12-25)31-23)11-15(17)9-13-3-5-18-16(10-13)24-7-8-30-18/h3-6,10-11,19-28H,2,7-9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyLSLDLSNXGSDSSM-ZQGJOIPISA-N
XLogP1.00
TPSA120.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-ethoxy-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane]-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58340875
(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 150527750
(2R,3R,4R,5S,6R)-2-[3-[(3-bromo-4-ethoxyphenyl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134256538
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 52914178
1-[6-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 52914182
(2S,3R,4R,5S,6R)-2-[3-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285745
(1R,2R,3S,4S,6R)-4-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-(4-methylphenyl)phenyl]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 118084694
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4R,5R,6S)-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 161253256
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139468409

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58340859) is (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)NCCO2.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LSLDLSNXGSDSSM-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H29NO7/c1-2-29-17-6-4-14(23-22(28)21(27)20(26)19(12-25)31-23)11-15(17)9-13-3-5-18-16(10-13)24-7-8-30-18/h3-6,10-11,19-28H,2,7-9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 431.49 g/mol, XLogP of 1.00, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58340859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).