(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

C22H27NO6 — CID 150527750

IUPAC(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
SMILESCc1c(Cc2ccc3c(c2)NCCO3)cccc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H27NO6/c1-12-14(9-13-5-6-17-16(10-13)23-7-8-28-17)3-2-4-15(12)22-21(27)20(26)19(25)18(11-24)29-22/h2-6,10,18-27H,7-9,11H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyIDEKHTHOSVVTAZ-BDHVOXNPSA-N
MW401.46 g/mol
LogP0.91
Rot. Bonds4

About (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

(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 (PubChem CID 150527750) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID150527750
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name(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
SMILESCc1c(Cc2ccc3c(c2)NCCO3)cccc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H27NO6/c1-12-14(9-13-5-6-17-16(10-13)23-7-8-28-17)3-2-4-15(12)22-21(27)20(26)19(25)18(11-24)29-22/h2-6,10,18-27H,7-9,11H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyIDEKHTHOSVVTAZ-BDHVOXNPSA-N
XLogP0.91
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-5-phenylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71502482
(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
3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
CID 12000271
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473015
2-[6-[(4-cyclopropylphenyl)methyl]-7-methyl-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002325
(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473139
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076971
2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002423
(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
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

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)-2-methylphenyl]-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)-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 150527750) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(Cc2ccc3c(c2)NCCO3)cccc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is IDEKHTHOSVVTAZ-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H27NO6/c1-12-14(9-13-5-6-17-16(10-13)23-7-8-28-17)3-2-4-15(12)22-21(27)20(26)19(25)18(11-24)29-22/h2-6,10,18-27H,7-9,11H2,1H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 401.46 g/mol, XLogP of 0.91, 4 rotatable bonds, 5 hydrogen bond donors, and 7 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)-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 150527750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).