(1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione

C21H28O3 — CID 130467628

IUPAC(1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
SMILESCC/C=C\C[C@H]1C/C=C2/C(=O)C=C[C@]2(C)C/C=C\CCCC(=O)O1
InChIInChI=1S/C21H28O3/c1-3-4-7-10-17-12-13-18-19(22)14-16-21(18,2)15-9-6-5-8-11-20(23)24-17/h4,6-7,9,13-14,16-17H,3,5,8,10-12,15H2,1-2H3/b7-4-,9-6-,18-13-/t17-,21-/m0/s1
InChIKeyVGMRFNBNUYMYIP-BXSZNQGLSA-N
MW328.45 g/mol
LogP4.85
Rot. Bonds3

About (1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione

(1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione (PubChem CID 130467628) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione.

Molecular Properties

Compound Name(1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
PubChem CID130467628
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
SMILESCC/C=C\C[C@H]1C/C=C2/C(=O)C=C[C@]2(C)C/C=C\CCCC(=O)O1
InChIInChI=1S/C21H28O3/c1-3-4-7-10-17-12-13-18-19(22)14-16-21(18,2)15-9-6-5-8-11-20(23)24-17/h4,6-7,9,13-14,16-17H,3,5,8,10-12,15H2,1-2H3/b7-4-,9-6-,18-13-/t17-,21-/m0/s1
InChIKeyVGMRFNBNUYMYIP-BXSZNQGLSA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The IUPAC name of (1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione (CID 130467628) is (1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione.
What is the SMILES notation for (1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The canonical SMILES for (1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione is CC/C=C\C[C@H]1C/C=C2/C(=O)C=C[C@]2(C)C/C=C\CCCC(=O)O1.
What is the InChIKey of (1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The InChIKey is VGMRFNBNUYMYIP-BXSZNQGLSA-N. The full InChI is InChI=1S/C21H28O3/c1-3-4-7-10-17-12-13-18-19(22)14-16-21(18,2)15-9-6-5-8-11-20(23)24-17/h4,6-7,9,13-14,16-17H,3,5,8,10-12,15H2,1-2H3/b7-4-,9-6-,18-13-/t17-,21-/m0/s1.
What are the key properties of (1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
(1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione has a molecular weight of 328.45 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4S,10Z,13S)-13-methyl-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione is sourced from PubChem (CID 130467628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).