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

C18H28N2O7 — CID 58183848

IUPAC[(1R,4S)-2,3,5-trihydroxy-4-methylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCN1C(=O)CC2(CCN(C(=O)O[C@@H]3CC(O)[C@H](C)C(O)C3O)CC2)C1=O
InChIInChI=1S/C18H28N2O7/c1-3-20-13(22)9-18(16(20)25)4-6-19(7-5-18)17(26)27-12-8-11(21)10(2)14(23)15(12)24/h10-12,14-15,21,23-24H,3-9H2,1-2H3/t10-,11?,12+,14?,15?/m0/s1
InChIKeyXGHNONCSGGQYGP-RKBCOUTKSA-N
MW384.43 g/mol
LogP-0.52
Rot. Bonds2

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

[(1R,4S)-2,3,5-trihydroxy-4-methylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 58183848) has the molecular formula C18H28N2O7 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(1R,4S)-2,3,5-trihydroxy-4-methylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(1R,4S)-2,3,5-trihydroxy-4-methylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID58183848
Molecular FormulaC18H28N2O7
Molecular Weight384.43 g/mol
Exact Mass384.19
IUPAC Name[(1R,4S)-2,3,5-trihydroxy-4-methylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCN1C(=O)CC2(CCN(C(=O)O[C@@H]3CC(O)[C@H](C)C(O)C3O)CC2)C1=O
InChIInChI=1S/C18H28N2O7/c1-3-20-13(22)9-18(16(20)25)4-6-19(7-5-18)17(26)27-12-8-11(21)10(2)14(23)15(12)24/h10-12,14-15,21,23-24H,3-9H2,1-2H3/t10-,11?,12+,14?,15?/m0/s1
InChIKeyXGHNONCSGGQYGP-RKBCOUTKSA-N
XLogP-0.52
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-2,3,5-trihydroxy-4-methylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(1R,4S)-2,3,5-trihydroxy-4-methylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 58183848) is [(1R,4S)-2,3,5-trihydroxy-4-methylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(1R,4S)-2,3,5-trihydroxy-4-methylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(1R,4S)-2,3,5-trihydroxy-4-methylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate is CCN1C(=O)CC2(CCN(C(=O)O[C@@H]3CC(O)[C@H](C)C(O)C3O)CC2)C1=O.
What is the InChIKey of [(1R,4S)-2,3,5-trihydroxy-4-methylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is XGHNONCSGGQYGP-RKBCOUTKSA-N. The full InChI is InChI=1S/C18H28N2O7/c1-3-20-13(22)9-18(16(20)25)4-6-19(7-5-18)17(26)27-12-8-11(21)10(2)14(23)15(12)24/h10-12,14-15,21,23-24H,3-9H2,1-2H3/t10-,11?,12+,14?,15?/m0/s1.
What are the key properties of [(1R,4S)-2,3,5-trihydroxy-4-methylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate?
[(1R,4S)-2,3,5-trihydroxy-4-methylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 384.43 g/mol, XLogP of -0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-2,3,5-trihydroxy-4-methylcyclohexyl] 2-ethyl-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58183848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).