(1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate

C18H29NO4 — CID 928120

IUPAC(1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate
SMILESCC(C)=C[C@@H]1C=C(C)[C@@H](C)[C@H](C(=O)[O-])[C@H]1C(=O)OCC[NH+](C)C
InChIInChI=1S/C18H29NO4/c1-11(2)9-14-10-12(3)13(4)15(17(20)21)16(14)18(22)23-8-7-19(5)6/h9-10,13-16H,7-8H2,1-6H3,(H,20,21)/t13-,14-,15+,16+/m1/s1
InChIKeyAZDHNVVDNXRURH-WCVJEAGWSA-N
MW323.43 g/mol
LogP-0.17
Rot. Bonds6

About (1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate

(1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate (PubChem CID 928120) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate
PubChem CID928120
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate
SMILESCC(C)=C[C@@H]1C=C(C)[C@@H](C)[C@H](C(=O)[O-])[C@H]1C(=O)OCC[NH+](C)C
InChIInChI=1S/C18H29NO4/c1-11(2)9-14-10-12(3)13(4)15(17(20)21)16(14)18(22)23-8-7-19(5)6/h9-10,13-16H,7-8H2,1-6H3,(H,20,21)/t13-,14-,15+,16+/m1/s1
InChIKeyAZDHNVVDNXRURH-WCVJEAGWSA-N
XLogP-0.17
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate (CID 928120) is (1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate is CC(C)=C[C@@H]1C=C(C)[C@@H](C)[C@H](C(=O)[O-])[C@H]1C(=O)OCC[NH+](C)C.
What is the InChIKey of (1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is AZDHNVVDNXRURH-WCVJEAGWSA-N. The full InChI is InChI=1S/C18H29NO4/c1-11(2)9-14-10-12(3)13(4)15(17(20)21)16(14)18(22)23-8-7-19(5)6/h9-10,13-16H,7-8H2,1-6H3,(H,20,21)/t13-,14-,15+,16+/m1/s1.
What are the key properties of (1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate?
(1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 323.43 g/mol, XLogP of -0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 928120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).