N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

C18H31NO3 — CID 58363577

IUPACN-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
SMILESCC(C)(C)C(=O)[C@@H](NC(=O)C1CC12CCOCC2)C(C)(C)C
InChIInChI=1S/C18H31NO3/c1-16(2,3)13(14(20)17(4,5)6)19-15(21)12-11-18(12)7-9-22-10-8-18/h12-13H,7-11H2,1-6H3,(H,19,21)/t12?,13-/m1/s1
InChIKeySWLYSHSLISVOBX-ZGTCLIOFSA-N
MW309.45 g/mol
LogP2.95
Rot. Bonds3

About N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 58363577) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
PubChem CID58363577
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC NameN-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
SMILESCC(C)(C)C(=O)[C@@H](NC(=O)C1CC12CCOCC2)C(C)(C)C
InChIInChI=1S/C18H31NO3/c1-16(2,3)13(14(20)17(4,5)6)19-15(21)12-11-18(12)7-9-22-10-8-18/h12-13H,7-11H2,1-6H3,(H,19,21)/t12?,13-/m1/s1
InChIKeySWLYSHSLISVOBX-ZGTCLIOFSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide (CID 58363577) is N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is CC(C)(C)C(=O)[C@@H](NC(=O)C1CC12CCOCC2)C(C)(C)C.
What is the InChIKey of N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
The InChIKey is SWLYSHSLISVOBX-ZGTCLIOFSA-N. The full InChI is InChI=1S/C18H31NO3/c1-16(2,3)13(14(20)17(4,5)6)19-15(21)12-11-18(12)7-9-22-10-8-18/h12-13H,7-11H2,1-6H3,(H,19,21)/t12?,13-/m1/s1.
What are the key properties of N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide?
N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 309.45 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 58363577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).