2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C21H37NO7 — CID 129093710

IUPAC2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(C)NC1=C(OC2OC(CO)C(O)C(O)C2O)CCC(COC(C)(C)C)=C1
InChIInChI=1S/C21H37NO7/c1-20(2,3)22-13-9-12(11-27-21(4,5)6)7-8-14(13)28-19-18(26)17(25)16(24)15(10-23)29-19/h9,15-19,22-26H,7-8,10-11H2,1-6H3
InChIKeyZCQDARRNWJQBLO-UHFFFAOYSA-N
MW415.53 g/mol
LogP0.94
Rot. Bonds6

About 2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 129093710) has the molecular formula C21H37NO7 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID129093710
Molecular FormulaC21H37NO7
Molecular Weight415.53 g/mol
Exact Mass415.26
IUPAC Name2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(C)NC1=C(OC2OC(CO)C(O)C(O)C2O)CCC(COC(C)(C)C)=C1
InChIInChI=1S/C21H37NO7/c1-20(2,3)22-13-9-12(11-27-21(4,5)6)7-8-14(13)28-19-18(26)17(25)16(24)15(10-23)29-19/h9,15-19,22-26H,7-8,10-11H2,1-6H3
InChIKeyZCQDARRNWJQBLO-UHFFFAOYSA-N
XLogP0.94
TPSA120.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134565057
N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 160620667
N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
CID 158144617
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;methanol
CID 90002408
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol
CID 87182324
1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-propylphenoxy)oxane-3,4,5-triol
CID 175319067
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 129093710) is 2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(C)NC1=C(OC2OC(CO)C(O)C(O)C2O)CCC(COC(C)(C)C)=C1.
What is the InChIKey of 2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZCQDARRNWJQBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO7/c1-20(2,3)22-13-9-12(11-27-21(4,5)6)7-8-14(13)28-19-18(26)17(25)16(24)15(10-23)29-19/h9,15-19,22-26H,7-8,10-11H2,1-6H3.
What are the key properties of 2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 415.53 g/mol, XLogP of 0.94, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexa-1,3-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 129093710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).