(6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one

C14H21NO4 — CID 162842416

IUPAC(6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one
SMILESCC[C@@H](C)C(=O)C1=C(N)[C@@](C)(O)C(=O)C(C)=C1OC
InChIInChI=1S/C14H21NO4/c1-6-7(2)10(16)9-11(19-5)8(3)13(17)14(4,18)12(9)15/h7,18H,6,15H2,1-5H3/t7-,14-/m1/s1
InChIKeyUYJPMNCMOPWWNM-NXSYQRQQSA-N
MW267.32 g/mol
LogP1.07
Rot. Bonds4

About (6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one

(6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one (PubChem CID 162842416) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one
PubChem CID162842416
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one
SMILESCC[C@@H](C)C(=O)C1=C(N)[C@@](C)(O)C(=O)C(C)=C1OC
InChIInChI=1S/C14H21NO4/c1-6-7(2)10(16)9-11(19-5)8(3)13(17)14(4,18)12(9)15/h7,18H,6,15H2,1-5H3/t7-,14-/m1/s1
InChIKeyUYJPMNCMOPWWNM-NXSYQRQQSA-N
XLogP1.07
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of (6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one (CID 162842416) is (6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one is CC[C@@H](C)C(=O)C1=C(N)[C@@](C)(O)C(=O)C(C)=C1OC.
What is the InChIKey of (6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one?
The InChIKey is UYJPMNCMOPWWNM-NXSYQRQQSA-N. The full InChI is InChI=1S/C14H21NO4/c1-6-7(2)10(16)9-11(19-5)8(3)13(17)14(4,18)12(9)15/h7,18H,6,15H2,1-5H3/t7-,14-/m1/s1.
What are the key properties of (6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one?
(6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one has a molecular weight of 267.32 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5-amino-6-hydroxy-3-methoxy-2,6-dimethyl-4-[(2R)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 162842416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).