methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate

C15H16O4 — CID 135026988

IUPACmethyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate
SMILESCOC(=O)CC[C@@]12C=CC(=O)C3=CC=C[C@@H](CO1)[C@H]32
InChIInChI=1S/C15H16O4/c1-18-13(17)6-8-15-7-5-12(16)11-4-2-3-10(9-19-15)14(11)15/h2-5,7,10,14H,6,8-9H2,1H3/t10-,14+,15+/m0/s1
InChIKeyHPSNBGHKXACZRZ-COLVAYQJSA-N
MW260.29 g/mol
LogP1.58
Rot. Bonds3

About methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate

methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate (PubChem CID 135026988) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate
PubChem CID135026988
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Namemethyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate
SMILESCOC(=O)CC[C@@]12C=CC(=O)C3=CC=C[C@@H](CO1)[C@H]32
InChIInChI=1S/C15H16O4/c1-18-13(17)6-8-15-7-5-12(16)11-4-2-3-10(9-19-15)14(11)15/h2-5,7,10,14H,6,8-9H2,1H3/t10-,14+,15+/m0/s1
InChIKeyHPSNBGHKXACZRZ-COLVAYQJSA-N
XLogP1.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate with MolForge

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Related Compounds

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CID 44613787
(3S,3aR,9aR)-9a-Methyl-3-octanoyl-6-((E)-prop-1-en-1-yl)-3a,4,8,9a-tetrahydro-2H-furo[3,2-g]isochromene-2,9(3H)-dione
CID 15294091
Colletoin A
CID 164625613
(3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
CID 122182540
Blumiolide-C
CID 11551661
7-methyl-3-methylidene-6-(3-oxobut-1-enyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
CID 282783
11,13-Dehydromazdasantonin
CID 50908403

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate?
The IUPAC name of methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate (CID 135026988) is methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate is COC(=O)CC[C@@]12C=CC(=O)C3=CC=C[C@@H](CO1)[C@H]32.
What is the InChIKey of methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate?
The InChIKey is HPSNBGHKXACZRZ-COLVAYQJSA-N. The full InChI is InChI=1S/C15H16O4/c1-18-13(17)6-8-15-7-5-12(16)11-4-2-3-10(9-19-15)14(11)15/h2-5,7,10,14H,6,8-9H2,1H3/t10-,14+,15+/m0/s1.
What are the key properties of methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate?
methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate has a molecular weight of 260.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate is sourced from PubChem (CID 135026988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).