(1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one

C18H27NO3 — CID 24749790

IUPAC(1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one
SMILESCOCO[C@@H]1C[C@@H]2CC=CC(=O)[C@@]23C[C@@H]2CN(C)CC[C@@H]2[C@@H]13
InChIInChI=1S/C18H27NO3/c1-19-7-6-14-12(10-19)9-18-13(4-3-5-16(18)20)8-15(17(14)18)22-11-21-2/h3,5,12-15,17H,4,6-11H2,1-2H3/t12-,13+,14+,15-,17+,18-/m1/s1
InChIKeyYUQPSLOFGFFULP-IAEPDVJVSA-N
MW305.42 g/mol
LogP2.10
Rot. Bonds3

About (1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one

(1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one (PubChem CID 24749790) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one.

Molecular Properties

Compound Name(1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one
PubChem CID24749790
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one
SMILESCOCO[C@@H]1C[C@@H]2CC=CC(=O)[C@@]23C[C@@H]2CN(C)CC[C@@H]2[C@@H]13
InChIInChI=1S/C18H27NO3/c1-19-7-6-14-12(10-19)9-18-13(4-3-5-16(18)20)8-15(17(14)18)22-11-21-2/h3,5,12-15,17H,4,6-11H2,1-2H3/t12-,13+,14+,15-,17+,18-/m1/s1
InChIKeyYUQPSLOFGFFULP-IAEPDVJVSA-N
XLogP2.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one?
The IUPAC name of (1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one (CID 24749790) is (1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one.
What is the SMILES notation for (1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one?
The canonical SMILES for (1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one is COCO[C@@H]1C[C@@H]2CC=CC(=O)[C@@]23C[C@@H]2CN(C)CC[C@@H]2[C@@H]13.
What is the InChIKey of (1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one?
The InChIKey is YUQPSLOFGFFULP-IAEPDVJVSA-N. The full InChI is InChI=1S/C18H27NO3/c1-19-7-6-14-12(10-19)9-18-13(4-3-5-16(18)20)8-15(17(14)18)22-11-21-2/h3,5,12-15,17H,4,6-11H2,1-2H3/t12-,13+,14+,15-,17+,18-/m1/s1.
What are the key properties of (1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one?
(1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one has a molecular weight of 305.42 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8S,9R,10R,12S)-10-(methoxymethoxy)-5-methyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-en-16-one is sourced from PubChem (CID 24749790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).