methyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate

C16H16O5 — CID 72736691

IUPACmethyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2OC(C)=C(C(C)=O)[C@H]1c1ccccc1O2
InChIInChI=1S/C16H16O5/c1-8(17)12-9(2)20-16-14(15(18)19-3)13(12)10-6-4-5-7-11(10)21-16/h4-7,13-14,16H,1-3H3/t13-,14-,16-/m1/s1
InChIKeyBZUQOUSSMPTPAT-IIAWOOMASA-N
MW288.30 g/mol
LogP2.17
Rot. Bonds2

About methyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate

methyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate (PubChem CID 72736691) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate
PubChem CID72736691
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namemethyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2OC(C)=C(C(C)=O)[C@H]1c1ccccc1O2
InChIInChI=1S/C16H16O5/c1-8(17)12-9(2)20-16-14(15(18)19-3)13(12)10-6-4-5-7-11(10)21-16/h4-7,13-14,16H,1-3H3/t13-,14-,16-/m1/s1
InChIKeyBZUQOUSSMPTPAT-IIAWOOMASA-N
XLogP2.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate?
The IUPAC name of methyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate (CID 72736691) is methyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate.
What is the SMILES notation for methyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate?
The canonical SMILES for methyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate is COC(=O)[C@@H]1[C@@H]2OC(C)=C(C(C)=O)[C@H]1c1ccccc1O2.
What is the InChIKey of methyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate?
The InChIKey is BZUQOUSSMPTPAT-IIAWOOMASA-N. The full InChI is InChI=1S/C16H16O5/c1-8(17)12-9(2)20-16-14(15(18)19-3)13(12)10-6-4-5-7-11(10)21-16/h4-7,13-14,16H,1-3H3/t13-,14-,16-/m1/s1.
What are the key properties of methyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate?
methyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,13S)-12-acetyl-11-methyl-8,10-dioxatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-13-carboxylate is sourced from PubChem (CID 72736691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).