2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone

C19H22N2O5 — CID 100993541

IUPAC2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone
SMILESCOCO[C@H]1CC[C@H]2[C@@H]3c4c(ccc(OC)c4O[C@@H]31)C[C@@H]2C(=O)C=[N+]=[N-]
InChIInChI=1S/C19H22N2O5/c1-23-9-25-15-6-4-11-12(13(22)8-21-20)7-10-3-5-14(24-2)18-16(10)17(11)19(15)26-18/h3,5,8,11-12,15,17,19H,4,6-7,9H2,1-2H3/t11-,12+,15+,17-,19-/m1/s1
InChIKeyIFVCQDYTKSTDOF-WTWCFYEXSA-N
MW358.39 g/mol
LogP1.98
Rot. Bonds6

About 2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone

2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone (PubChem CID 100993541) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone.

Molecular Properties

Compound Name2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone
PubChem CID100993541
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone
SMILESCOCO[C@H]1CC[C@H]2[C@@H]3c4c(ccc(OC)c4O[C@@H]31)C[C@@H]2C(=O)C=[N+]=[N-]
InChIInChI=1S/C19H22N2O5/c1-23-9-25-15-6-4-11-12(13(22)8-21-20)7-10-3-5-14(24-2)18-16(10)17(11)19(15)26-18/h3,5,8,11-12,15,17,19H,4,6-7,9H2,1-2H3/t11-,12+,15+,17-,19-/m1/s1
InChIKeyIFVCQDYTKSTDOF-WTWCFYEXSA-N
XLogP1.98
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone with MolForge

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Related Compounds

(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylic acid
CID 10568713
methyl (1S,2R,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate
CID 10662273
methyl (1S,2S,5S,6S,14R)-2-hydroxy-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-6-carboxylate
CID 10494714
(1S,2S,6S)-6-[ethyl(methyl)amino]-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-ol
CID 147763261
11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-ol
CID 170196060
ethane;N-[(1S,6S)-2-fluoro-11-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]benzenesulfonamide
CID 142605798
1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one
CID 137099066
(1S,5R,6R)-11-methoxy-N,N-dimethyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-6-amine
CID 70834615
(1R)-2,11-dimethoxy-N,N-dimethyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,4,8(13),9,11-pentaen-6-amine
CID 70333698
(12S)-2,11-dimethoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),10-tetraene
CID 134526022
2-amino-11-methoxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol
CID 123198433
ethane;phenyl N-(2,11-dimethoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-6-yl)carbamate
CID 144846181

Frequently Asked Questions

What is the IUPAC name of 2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone?
The IUPAC name of 2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone (CID 100993541) is 2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone.
What is the SMILES notation for 2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone?
The canonical SMILES for 2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone is COCO[C@H]1CC[C@H]2[C@@H]3c4c(ccc(OC)c4O[C@@H]31)C[C@@H]2C(=O)C=[N+]=[N-].
What is the InChIKey of 2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone?
The InChIKey is IFVCQDYTKSTDOF-WTWCFYEXSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-23-9-25-15-6-4-11-12(13(22)8-21-20)7-10-3-5-14(24-2)18-16(10)17(11)19(15)26-18/h3,5,8,11-12,15,17,19H,4,6-7,9H2,1-2H3/t11-,12+,15+,17-,19-/m1/s1.
What are the key properties of 2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone?
2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone has a molecular weight of 358.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-[(1S,2S,5S,6S,14R)-11-methoxy-2-(methoxymethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-6-yl]ethanone is sourced from PubChem (CID 100993541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).