(1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one

C19H31NO4 — CID 10472264

IUPAC(1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one
SMILESC[C@H](C(=O)N1C(=O)OC[C@]23CC[C@H](C[C@@H]12)C3(C)C)[C@H](O)C(C)(C)C
InChIInChI=1S/C19H31NO4/c1-11(14(21)17(2,3)4)15(22)20-13-9-12-7-8-19(13,18(12,5)6)10-24-16(20)23/h11-14,21H,7-10H2,1-6H3/t11-,12+,13+,14-,19+/m0/s1
InChIKeyWDFXMLKKDDFTFM-WNOJGISRSA-N
MW337.46 g/mol
LogP3.20
Rot. Bonds2

About (1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one

(1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one (PubChem CID 10472264) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is (1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one.

Molecular Properties

Compound Name(1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one
PubChem CID10472264
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one
SMILESC[C@H](C(=O)N1C(=O)OC[C@]23CC[C@H](C[C@@H]12)C3(C)C)[C@H](O)C(C)(C)C
InChIInChI=1S/C19H31NO4/c1-11(14(21)17(2,3)4)15(22)20-13-9-12-7-8-19(13,18(12,5)6)10-24-16(20)23/h11-14,21H,7-10H2,1-6H3/t11-,12+,13+,14-,19+/m0/s1
InChIKeyWDFXMLKKDDFTFM-WNOJGISRSA-N
XLogP3.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one?
The IUPAC name of (1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one (CID 10472264) is (1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one.
What is the SMILES notation for (1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one?
The canonical SMILES for (1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one is C[C@H](C(=O)N1C(=O)OC[C@]23CC[C@H](C[C@@H]12)C3(C)C)[C@H](O)C(C)(C)C.
What is the InChIKey of (1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one?
The InChIKey is WDFXMLKKDDFTFM-WNOJGISRSA-N. The full InChI is InChI=1S/C19H31NO4/c1-11(14(21)17(2,3)4)15(22)20-13-9-12-7-8-19(13,18(12,5)6)10-24-16(20)23/h11-14,21H,7-10H2,1-6H3/t11-,12+,13+,14-,19+/m0/s1.
What are the key properties of (1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one?
(1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one has a molecular weight of 337.46 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8R)-5-[(2S,3S)-3-hydroxy-2,4,4-trimethylpentanoyl]-11,11-dimethyl-3-oxa-5-azatricyclo[6.2.1.01,6]undecan-4-one is sourced from PubChem (CID 10472264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).