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

C24H31NO6 — CID 52913630

IUPAC(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-propan-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)c1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)NCCO2
InChIInChI=1S/C24H31NO6/c1-13(2)17-5-4-15(24-23(29)22(28)21(27)20(12-26)31-24)11-16(17)9-14-3-6-19-18(10-14)25-7-8-30-19/h3-6,10-11,13,20-29H,7-9,12H2,1-2H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyKSOOOXHCWVAMAA-SJSRKZJXSA-N
MW429.51 g/mol
LogP1.72
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-propan-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 52913630) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-propan-2-ylphenyl]-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-propan-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID52913630
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-propan-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)c1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)NCCO2
InChIInChI=1S/C24H31NO6/c1-13(2)17-5-4-15(24-23(29)22(28)21(27)20(12-26)31-24)11-16(17)9-14-3-6-19-18(10-14)25-7-8-30-19/h3-6,10-11,13,20-29H,7-9,12H2,1-2H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyKSOOOXHCWVAMAA-SJSRKZJXSA-N
XLogP1.72
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 51.72
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)-4-propan-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-t-Butyl-3,4-dihydro-2h-benzo[b][1,4]oxazin-3-yl) methanol
CID 44411568
USRE49080, Example 24
CID 52914393
USRE49080, Example 66
CID 52913627
(2S,3R,4R,5S,6R)-2-[4-chloro-3-(3,4-dihydro-2H-benzo[1,4]oxazin-6-ylmethyl)-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
CID 52913742
USRE49080, Example 20
CID 52914389
2-(4-methoxyphenyl)-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 71453917
6-(4-methoxyphenyl)-5,7,8-trimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 71461064
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-benzo[1,4]oxazin-6-ylmethyl)-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
CID 52913527
(2R,3S,4R,5R,6S)-2-Hydroxymethyl-6-[4-isopropyl-3-(1,2,3,4-tetrahydro-quinolin-7-ylmethyl)-phenyl]-tetrahydro-pyran-3,4,5-triol
CID 52913632
(2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-ethyl-3,4-dihydro-2H-benzo[1,4]oxazin-6-ylmethyl)-phenyl]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
CID 52914178
USRE49080, Example 10
CID 52914179
USRE49080, Example 11
CID 52914180

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-propan-2-ylphenyl]-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-propan-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 52913630) is (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-propan-2-ylphenyl]-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-propan-2-ylphenyl]-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-propan-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)c1ccc([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-propan-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KSOOOXHCWVAMAA-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H31NO6/c1-13(2)17-5-4-15(24-23(29)22(28)21(27)20(12-26)31-24)11-16(17)9-14-3-6-19-18(10-14)25-7-8-30-19/h3-6,10-11,13,20-29H,7-9,12H2,1-2H3/t20-,21-,22+,23-,24+/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-propan-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-propan-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 429.51 g/mol, XLogP of 1.72, 5 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)-4-propan-2-ylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 52913630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).