2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid

C17H19NO6 — CID 67813301

IUPAC2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid
SMILESCC(=O)OC(C(=O)O)C1C(=O)N(C)C2(C)CC1c1ccccc1O2
InChIInChI=1S/C17H19NO6/c1-9(19)23-14(16(21)22)13-11-8-17(2,18(3)15(13)20)24-12-7-5-4-6-10(11)12/h4-7,11,13-14H,8H2,1-3H3,(H,21,22)
InChIKeyJBFFMCMFSMQEKW-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.37
Rot. Bonds3

About 2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid

2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid (PubChem CID 67813301) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid.

Molecular Properties

Compound Name2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid
PubChem CID67813301
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid
SMILESCC(=O)OC(C(=O)O)C1C(=O)N(C)C2(C)CC1c1ccccc1O2
InChIInChI=1S/C17H19NO6/c1-9(19)23-14(16(21)22)13-11-8-17(2,18(3)15(13)20)24-12-7-5-4-6-10(11)12/h4-7,11,13-14H,8H2,1-3H3,(H,21,22)
InChIKeyJBFFMCMFSMQEKW-UHFFFAOYSA-N
XLogP1.37
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid?
The IUPAC name of 2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid (CID 67813301) is 2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid.
What is the SMILES notation for 2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid?
The canonical SMILES for 2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid is CC(=O)OC(C(=O)O)C1C(=O)N(C)C2(C)CC1c1ccccc1O2.
What is the InChIKey of 2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid?
The InChIKey is JBFFMCMFSMQEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-9(19)23-14(16(21)22)13-11-8-17(2,18(3)15(13)20)24-12-7-5-4-6-10(11)12/h4-7,11,13-14H,8H2,1-3H3,(H,21,22).
What are the key properties of 2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid?
2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid has a molecular weight of 333.34 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid is sourced from PubChem (CID 67813301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).