(2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one

C19H21NO6 — CID 10760913

IUPAC(2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one
SMILESCC(=O)N1C(=O)c2cc3c(cc2[C@H]2C[C@@H]4OC(C)(C)O[C@@H]4C[C@@H]21)OCO3
InChIInChI=1S/C19H21NO6/c1-9(21)20-13-7-17-16(25-19(2,3)26-17)5-11(13)10-4-14-15(24-8-23-14)6-12(10)18(20)22/h4,6,11,13,16-17H,5,7-8H2,1-3H3/t11-,13+,16+,17-/m1/s1
InChIKeyBCSBHBZBYJIPQG-NYUZSIGZSA-N
MW359.38 g/mol
LogP2.18
Rot. Bonds

About (2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one

(2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one (PubChem CID 10760913) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one.

Molecular Properties

Compound Name(2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one
PubChem CID10760913
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name(2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one
SMILESCC(=O)N1C(=O)c2cc3c(cc2[C@H]2C[C@@H]4OC(C)(C)O[C@@H]4C[C@@H]21)OCO3
InChIInChI=1S/C19H21NO6/c1-9(21)20-13-7-17-16(25-19(2,3)26-17)5-11(13)10-4-14-15(24-8-23-14)6-12(10)18(20)22/h4,6,11,13,16-17H,5,7-8H2,1-3H3/t11-,13+,16+,17-/m1/s1
InChIKeyBCSBHBZBYJIPQG-NYUZSIGZSA-N
XLogP2.18
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one?
The IUPAC name of (2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one (CID 10760913) is (2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one.
What is the SMILES notation for (2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one?
The canonical SMILES for (2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one is CC(=O)N1C(=O)c2cc3c(cc2[C@H]2C[C@@H]4OC(C)(C)O[C@@H]4C[C@@H]21)OCO3.
What is the InChIKey of (2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one?
The InChIKey is BCSBHBZBYJIPQG-NYUZSIGZSA-N. The full InChI is InChI=1S/C19H21NO6/c1-9(21)20-13-7-17-16(25-19(2,3)26-17)5-11(13)10-4-14-15(24-8-23-14)6-12(10)18(20)22/h4,6,11,13,16-17H,5,7-8H2,1-3H3/t11-,13+,16+,17-/m1/s1.
What are the key properties of (2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one?
(2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one has a molecular weight of 359.38 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,8R,10S)-11-acetyl-6,6-dimethyl-5,7,16,18-tetraoxa-11-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),13,15(19)-trien-12-one is sourced from PubChem (CID 10760913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).