methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate

C20H26O6 — CID 15478702

IUPACmethyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate
SMILESC=C(C)[C@H]1CC/C=C(/C(=O)OC)CC(=O)CC2(C)CC(=O)C(CC1=O)O2
InChIInChI=1S/C20H26O6/c1-12(2)15-7-5-6-13(19(24)25-4)8-14(21)10-20(3)11-17(23)18(26-20)9-16(15)22/h6,15,18H,1,5,7-11H2,2-4H3/b13-6+/t15-,18?,20?/m1/s1
InChIKeyLWDCQOWZLZPTII-DVGYOKBYSA-N
MW362.42 g/mol
LogP2.50
Rot. Bonds2

About methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate

methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate (PubChem CID 15478702) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate
PubChem CID15478702
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namemethyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate
SMILESC=C(C)[C@H]1CC/C=C(/C(=O)OC)CC(=O)CC2(C)CC(=O)C(CC1=O)O2
InChIInChI=1S/C20H26O6/c1-12(2)15-7-5-6-13(19(24)25-4)8-14(21)10-20(3)11-17(23)18(26-20)9-16(15)22/h6,15,18H,1,5,7-11H2,2-4H3/b13-6+/t15-,18?,20?/m1/s1
InChIKeyLWDCQOWZLZPTII-DVGYOKBYSA-N
XLogP2.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate?
The IUPAC name of methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate (CID 15478702) is methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate.
What is the SMILES notation for methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate?
The canonical SMILES for methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate is C=C(C)[C@H]1CC/C=C(/C(=O)OC)CC(=O)CC2(C)CC(=O)C(CC1=O)O2.
What is the InChIKey of methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate?
The InChIKey is LWDCQOWZLZPTII-DVGYOKBYSA-N. The full InChI is InChI=1S/C20H26O6/c1-12(2)15-7-5-6-13(19(24)25-4)8-14(21)10-20(3)11-17(23)18(26-20)9-16(15)22/h6,15,18H,1,5,7-11H2,2-4H3/b13-6+/t15-,18?,20?/m1/s1.
What are the key properties of methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate?
methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate has a molecular weight of 362.42 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,9R)-1-methyl-3,10,13-trioxo-9-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadec-5-ene-5-carboxylate is sourced from PubChem (CID 15478702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).