[(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate

C19H30N2O7 — CID 118011610

IUPAC[(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCN1C(=O)CC2(CCN(C(=O)OC3[C@@H](C)C(O)C(O)[C@@H](O)[C@@H]3C)CC2)C1=O
InChIInChI=1S/C19H30N2O7/c1-4-21-12(22)9-19(17(21)26)5-7-20(8-6-19)18(27)28-16-10(2)13(23)15(25)14(24)11(16)3/h10-11,13-16,23-25H,4-9H2,1-3H3/t10-,11-,13-,14?,15?,16?/m0/s1
InChIKeyIJYALPXSLKOXPO-VFEJKDKOSA-N
MW398.46 g/mol
LogP-0.28
Rot. Bonds2

About [(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate

[(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 118011610) has the molecular formula C19H30N2O7 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID118011610
Molecular FormulaC19H30N2O7
Molecular Weight398.46 g/mol
Exact Mass398.21
IUPAC Name[(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCN1C(=O)CC2(CCN(C(=O)OC3[C@@H](C)C(O)C(O)[C@@H](O)[C@@H]3C)CC2)C1=O
InChIInChI=1S/C19H30N2O7/c1-4-21-12(22)9-19(17(21)26)5-7-20(8-6-19)18(27)28-16-10(2)13(23)15(25)14(24)11(16)3/h10-11,13-16,23-25H,4-9H2,1-3H3/t10-,11-,13-,14?,15?,16?/m0/s1
InChIKeyIJYALPXSLKOXPO-VFEJKDKOSA-N
XLogP-0.28
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 118011610) is [(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate is CCN1C(=O)CC2(CCN(C(=O)OC3[C@@H](C)C(O)C(O)[C@@H](O)[C@@H]3C)CC2)C1=O.
What is the InChIKey of [(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is IJYALPXSLKOXPO-VFEJKDKOSA-N. The full InChI is InChI=1S/C19H30N2O7/c1-4-21-12(22)9-19(17(21)26)5-7-20(8-6-19)18(27)28-16-10(2)13(23)15(25)14(24)11(16)3/h10-11,13-16,23-25H,4-9H2,1-3H3/t10-,11-,13-,14?,15?,16?/m0/s1.
What are the key properties of [(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
[(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 398.46 g/mol, XLogP of -0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,6S)-3,4,5-trihydroxy-2,6-dimethylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 118011610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).