(2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C30H34ClNO6 — CID 67115821

IUPAC(2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1(C)CN(Cc2ccccc2)c2cc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)C(O)C4O)ccc3Cl)ccc2O1
InChIInChI=1S/C30H34ClNO6/c1-30(2)17-32(15-18-6-4-3-5-7-18)23-13-19(8-11-24(23)38-30)12-21-14-20(9-10-22(21)31)29-28(36)27(35)26(34)25(16-33)37-29/h3-11,13-14,25-29,33-36H,12,15-17H2,1-2H3/t25-,26-,27?,28?,29+/m1/s1
InChIKeyJKXGJIXLTNSXKZ-SPPGQTCJSA-N
MW540.06 g/mol
LogP3.62
Rot. Bonds6

About (2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 67115821) has the molecular formula C30H34ClNO6 and a molecular weight of 540.06 g/mol. Its IUPAC name is (2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID67115821
Molecular FormulaC30H34ClNO6
Molecular Weight540.06 g/mol
Exact Mass539.21
IUPAC Name(2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1(C)CN(Cc2ccccc2)c2cc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)C(O)C4O)ccc3Cl)ccc2O1
InChIInChI=1S/C30H34ClNO6/c1-30(2)17-32(15-18-6-4-3-5-7-18)23-13-19(8-11-24(23)38-30)12-21-14-20(9-10-22(21)31)29-28(36)27(35)26(34)25(16-33)37-29/h3-11,13-14,25-29,33-36H,12,15-17H2,1-2H3/t25-,26-,27?,28?,29+/m1/s1
InChIKeyJKXGJIXLTNSXKZ-SPPGQTCJSA-N
XLogP3.62
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.06
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(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
(2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-benzodioxole-2,3'-oxolane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71539866
(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-[4-chloro-3-[[4-[[(2S)-2-methyl-3H-1-benzofuran-2-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118461908
(2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71539817
(3R,4R,5S,6R)-2-[3-[[4-(3-bicyclo[3.1.0]hexanyloxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71498872
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
2-[4-chloro-3-[[4-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123776206
2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78011482
(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-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70887957

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 67115821) is (2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1(C)CN(Cc2ccccc2)c2cc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)C(O)C4O)ccc3Cl)ccc2O1.
What is the InChIKey of (2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JKXGJIXLTNSXKZ-SPPGQTCJSA-N. The full InChI is InChI=1S/C30H34ClNO6/c1-30(2)17-32(15-18-6-4-3-5-7-18)23-13-19(8-11-24(23)38-30)12-21-14-20(9-10-22(21)31)29-28(36)27(35)26(34)25(16-33)37-29/h3-11,13-14,25-29,33-36H,12,15-17H2,1-2H3/t25-,26-,27?,28?,29+/m1/s1.
What are the key properties of (2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 540.06 g/mol, XLogP of 3.62, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R)-2-[3-[(4-benzyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 67115821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).