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

C26H38N2O8 — CID 139066715

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.CC1(C)O[C@H]2CO[C@@H]3CN4C(=O)CC[C@H]4C[C@]23O1
InChIInChI=1S/2C13H19NO4/c2*1-12(2)17-10-7-16-9-6-14-8(3-4-11(14)15)5-13(9,10)18-12/h2*8-10H,3-7H2,1-2H3/t2*8-,9+,10-,13+/m00/s1
InChIKeyIWPGSISOLDWRAJ-AWIDDCPHSA-N
MW506.60 g/mol
LogP1.34
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 139066715) has the molecular formula C26H38N2O8 and a molecular weight of 506.60 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 CID139066715
Molecular FormulaC26H38N2O8
Molecular Weight506.60 g/mol
Exact Mass506.26
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.CC1(C)O[C@H]2CO[C@@H]3CN4C(=O)CC[C@H]4C[C@]23O1
InChIInChI=1S/2C13H19NO4/c2*1-12(2)17-10-7-16-9-6-14-8(3-4-11(14)15)5-13(9,10)18-12/h2*8-10H,3-7H2,1-2H3/t2*8-,9+,10-,13+/m00/s1
InChIKeyIWPGSISOLDWRAJ-AWIDDCPHSA-N
XLogP1.34
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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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 139066715) 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.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 IWPGSISOLDWRAJ-AWIDDCPHSA-N. The full InChI is InChI=1S/2C13H19NO4/c2*1-12(2)17-10-7-16-9-6-14-8(3-4-11(14)15)5-13(9,10)18-12/h2*8-10H,3-7H2,1-2H3/t2*8-,9+,10-,13+/m00/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 506.60 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 8 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 139066715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).