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

C22H27NO7 — CID 52914517

IUPAC(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)NCCO2
InChIInChI=1S/C22H27NO7/c1-28-16-5-3-13(22-21(27)20(26)19(25)18(11-24)30-22)10-14(16)8-12-2-4-17-15(9-12)23-6-7-29-17/h2-5,9-10,18-27H,6-8,11H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyMSRYKMIVHLHUSC-BDHVOXNPSA-N
MW417.46 g/mol
LogP0.61
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 52914517) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-methoxyphenyl]-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-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID52914517
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)NCCO2
InChIInChI=1S/C22H27NO7/c1-28-16-5-3-13(22-21(27)20(26)19(25)18(11-24)30-22)10-14(16)8-12-2-4-17-15(9-12)23-6-7-29-17/h2-5,9-10,18-27H,6-8,11H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyMSRYKMIVHLHUSC-BDHVOXNPSA-N
XLogP0.61
TPSA120.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 50.61
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-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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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-methoxyphenyl]-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-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 52914517) is (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-methoxyphenyl]-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-methoxyphenyl]-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-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc([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-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MSRYKMIVHLHUSC-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H27NO7/c1-28-16-5-3-13(22-21(27)20(26)19(25)18(11-24)30-22)10-14(16)8-12-2-4-17-15(9-12)23-6-7-29-17/h2-5,9-10,18-27H,6-8,11H2,1H3/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)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 417.46 g/mol, XLogP of 0.61, 5 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-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 52914517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).