(1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one

C13H19NO4 — CID 139066716

IUPAC(1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one
SMILESCC1(C)O[C@H]2CO[C@@H]3CN4C(=O)CC[C@H]4C[C@]23O1
InChIInChI=1S/C13H19NO4/c1-12(2)17-10-7-16-9-6-14-8(3-4-11(14)15)5-13(9,10)18-12/h8-10H,3-7H2,1-2H3/t8-,9+,10-,13+/m0/s1
InChIKeyYGNNJRDLEQWLPZ-MPXOCVNLSA-N
MW253.30 g/mol
LogP0.67
Rot. Bonds

About (1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one

(1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one (PubChem CID 139066716) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one.

Molecular Properties

Compound Name(1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one
PubChem CID139066716
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one
SMILESCC1(C)O[C@H]2CO[C@@H]3CN4C(=O)CC[C@H]4C[C@]23O1
InChIInChI=1S/C13H19NO4/c1-12(2)17-10-7-16-9-6-14-8(3-4-11(14)15)5-13(9,10)18-12/h8-10H,3-7H2,1-2H3/t8-,9+,10-,13+/m0/s1
InChIKeyYGNNJRDLEQWLPZ-MPXOCVNLSA-N
XLogP0.67
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one with MolForge

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Related Compounds

(3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one
CID 71469869
(3aS,5aR,10aS,11aR)-2,2-Dimethyl-3a,9,10,10a,11,11a-hexahydro-5aH-1,3-dioxolo[4,5:3',4']furo[2',3'-f]indolizin-8(4H)-one
CID 139066715

Frequently Asked Questions

What is the IUPAC name of (1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one?
The IUPAC name of (1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one (CID 139066716) is (1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one.
What is the SMILES notation for (1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one?
The canonical SMILES for (1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one is CC1(C)O[C@H]2CO[C@@H]3CN4C(=O)CC[C@H]4C[C@]23O1.
What is the InChIKey of (1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one?
The InChIKey is YGNNJRDLEQWLPZ-MPXOCVNLSA-N. The full InChI is InChI=1S/C13H19NO4/c1-12(2)17-10-7-16-9-6-14-8(3-4-11(14)15)5-13(9,10)18-12/h8-10H,3-7H2,1-2H3/t8-,9+,10-,13+/m0/s1.
What are the key properties of (1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one?
(1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one has a molecular weight of 253.30 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,9R,12S)-14,14-dimethyl-10,13,15-trioxa-7-azatetracyclo[7.6.0.01,12.03,7]pentadecan-6-one is sourced from PubChem (CID 139066716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).