ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

About ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 145118460) has the molecular formula C23H36N2O7 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name	ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
PubChem CID	145118460
Molecular Formula	C23H36N2O7
Molecular Weight	452.55 g/mol
Exact Mass	452.25
IUPAC Name	ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
SMILES	CC.CC1=CC(O)C(OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(N)CCC2C)C=C1
InChI	InChI=1S/C21H30N2O7.C2H6/c1-12-6-8-16(15(24)11-12)29-20(27)14-5-3-4-10-23(14)19(26)18(25)21(28)13(2)7-9-17(22)30-21;1-2/h6,8,11,13-17,24,28H,3-5,7,9-10,22H2,1-2H3;1-2H3
InChIKey	GVAFIPASXOAFIN-UHFFFAOYSA-N
XLogP	1.17
TPSA	139.39 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The IUPAC name of ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (CID 145118460) is ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

What is the SMILES notation for ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The canonical SMILES for ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is CC.CC1=CC(O)C(OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(N)CCC2C)C=C1.

What is the InChIKey of ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The InChIKey is GVAFIPASXOAFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7.C2H6/c1-12-6-8-16(15(24)11-12)29-20(27)14-5-3-4-10-23(14)19(26)18(25)21(28)13(2)7-9-17(22)30-21;1-2/h6,8,11,13-17,24,28H,3-5,7,9-10,22H2,1-2H3;1-2H3.

What are the key properties of ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 145118460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).