(1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

C19H29NO5 — CID 58618670

IUPAC(1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESCc1cc(CN[C@H]2C=C(CO)[C@@H](O)C(O)[C@H]2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H29NO5/c1-10-5-11(6-13(15(10)22)19(2,3)4)8-20-14-7-12(9-21)16(23)18(25)17(14)24/h5-7,14,16-18,20-25H,8-9H2,1-4H3/t14-,16+,17-,18?/m0/s1
InChIKeyZNXWPWKJGGEICY-VVHKBJRUSA-N
MW351.44 g/mol
LogP0.47
Rot. Bonds4

About (1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

(1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 58618670) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is (1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID58618670
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name(1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESCc1cc(CN[C@H]2C=C(CO)[C@@H](O)C(O)[C@H]2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H29NO5/c1-10-5-11(6-13(15(10)22)19(2,3)4)8-20-14-7-12(9-21)16(23)18(25)17(14)24/h5-7,14,16-18,20-25H,8-9H2,1-4H3/t14-,16+,17-,18?/m0/s1
InChIKeyZNXWPWKJGGEICY-VVHKBJRUSA-N
XLogP0.47
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.44
LogP ≤ 50.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
4-[3-[3,5-bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-2,4,6-trimethylphenyl]propyl]-2-tert-butyl-6-methylphenol
CID 139646403
2-tert-butyl-4-(ethoxymethyl)-6-methylphenol
CID 14982148
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 20728649
5-tert-butyl-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 58051548
2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol
CID 161122841
2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate
CID 18414820
2-tert-butyl-4,6-dimethylphenol
CID 87814182
2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol
CID 115406049
1-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione;methylsulfanylmethane
CID 144956151
O-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl] N,N-dimethylcarbamothioate
CID 88806201
2,6-ditert-butyl-4-[(4-ethylanilino)methyl]phenol
CID 71376111

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 58618670) is (1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is Cc1cc(CN[C@H]2C=C(CO)[C@@H](O)C(O)[C@H]2O)cc(C(C)(C)C)c1O.
What is the InChIKey of (1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is ZNXWPWKJGGEICY-VVHKBJRUSA-N. The full InChI is InChI=1S/C19H29NO5/c1-10-5-11(6-13(15(10)22)19(2,3)4)8-20-14-7-12(9-21)16(23)18(25)17(14)24/h5-7,14,16-18,20-25H,8-9H2,1-4H3/t14-,16+,17-,18?/m0/s1.
What are the key properties of (1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
(1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 351.44 g/mol, XLogP of 0.47, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S)-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylamino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 58618670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).