dimethyl (1S,4E,6Z,10Z,14S)-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate

C21H30O5 — CID 44559136

IUPACdimethyl (1S,4E,6Z,10Z,14S)-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
SMILESCOC(=O)/C1=C\CC[C@@H]2O[C@H]2CC/C(C(=O)OC)=C\C=C(/C(C)C)CC1
InChIInChI=1S/C21H30O5/c1-14(2)15-8-10-16(20(22)24-3)6-5-7-18-19(26-18)13-12-17(11-9-15)21(23)25-4/h6,9,11,14,18-19H,5,7-8,10,12-13H2,1-4H3/b15-9-,16-6-,17-11+/t18-,19-/m0/s1
InChIKeyNJAATXWPYRPTPP-SQGRWJHQSA-N
MW362.47 g/mol
LogP3.89
Rot. Bonds3

About dimethyl (1S,4E,6Z,10Z,14S)-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate

dimethyl (1S,4E,6Z,10Z,14S)-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate (PubChem CID 44559136) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is dimethyl (1S,4E,6Z,10Z,14S)-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4E,6Z,10Z,14S)-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
PubChem CID44559136
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Namedimethyl (1S,4E,6Z,10Z,14S)-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
SMILESCOC(=O)/C1=C\CC[C@@H]2O[C@H]2CC/C(C(=O)OC)=C\C=C(/C(C)C)CC1
InChIInChI=1S/C21H30O5/c1-14(2)15-8-10-16(20(22)24-3)6-5-7-18-19(26-18)13-12-17(11-9-15)21(23)25-4/h6,9,11,14,18-19H,5,7-8,10,12-13H2,1-4H3/b15-9-,16-6-,17-11+/t18-,19-/m0/s1
InChIKeyNJAATXWPYRPTPP-SQGRWJHQSA-N
XLogP3.89
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4E,6Z,10Z,14S)-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate?
The IUPAC name of dimethyl (1S,4E,6Z,10Z,14S)-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate (CID 44559136) is dimethyl (1S,4E,6Z,10Z,14S)-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4E,6Z,10Z,14S)-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate?
The canonical SMILES for dimethyl (1S,4E,6Z,10Z,14S)-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate is COC(=O)/C1=C\CC[C@@H]2O[C@H]2CC/C(C(=O)OC)=C\C=C(/C(C)C)CC1.
What is the InChIKey of dimethyl (1S,4E,6Z,10Z,14S)-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate?
The InChIKey is NJAATXWPYRPTPP-SQGRWJHQSA-N. The full InChI is InChI=1S/C21H30O5/c1-14(2)15-8-10-16(20(22)24-3)6-5-7-18-19(26-18)13-12-17(11-9-15)21(23)25-4/h6,9,11,14,18-19H,5,7-8,10,12-13H2,1-4H3/b15-9-,16-6-,17-11+/t18-,19-/m0/s1.
What are the key properties of dimethyl (1S,4E,6Z,10Z,14S)-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate?
dimethyl (1S,4E,6Z,10Z,14S)-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4E,6Z,10Z,14S)-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate is sourced from PubChem (CID 44559136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).