[(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate

C22H30O5 — CID 15612690

IUPAC[(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate
SMILESCC/C=C\C[C@H]1/C=C/[C@H]2[C@H](OC(C)=O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O1
InChIInChI=1S/C22H30O5/c1-3-4-7-10-17-13-14-19-18(20(24)15-21(19)26-16(2)23)11-8-5-6-9-12-22(25)27-17/h4-5,7-8,13-14,17-19,21H,3,6,9-12,15H2,1-2H3/b7-4-,8-5-,14-13+/t17-,18+,19+,21+/m0/s1
InChIKeyFMPPDLWWZZRSMA-KRUADPNQSA-N
MW374.48 g/mol
LogP4.08
Rot. Bonds4

About [(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate

[(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate (PubChem CID 15612690) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate.

Molecular Properties

Compound Name[(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate
PubChem CID15612690
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate
SMILESCC/C=C\C[C@H]1/C=C/[C@H]2[C@H](OC(C)=O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O1
InChIInChI=1S/C22H30O5/c1-3-4-7-10-17-13-14-19-18(20(24)15-21(19)26-16(2)23)11-8-5-6-9-12-22(25)27-17/h4-5,7-8,13-14,17-19,21H,3,6,9-12,15H2,1-2H3/b7-4-,8-5-,14-13+/t17-,18+,19+,21+/m0/s1
InChIKeyFMPPDLWWZZRSMA-KRUADPNQSA-N
XLogP4.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate?
The IUPAC name of [(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate (CID 15612690) is [(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate.
What is the SMILES notation for [(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate?
The canonical SMILES for [(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate is CC/C=C\C[C@H]1/C=C/[C@H]2[C@H](OC(C)=O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O1.
What is the InChIKey of [(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate?
The InChIKey is FMPPDLWWZZRSMA-KRUADPNQSA-N. The full InChI is InChI=1S/C22H30O5/c1-3-4-7-10-17-13-14-19-18(20(24)15-21(19)26-16(2)23)11-8-5-6-9-12-22(25)27-17/h4-5,7-8,13-14,17-19,21H,3,6,9-12,15H2,1-2H3/b7-4-,8-5-,14-13+/t17-,18+,19+,21+/m0/s1.
What are the key properties of [(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate?
[(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate has a molecular weight of 374.48 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate is sourced from PubChem (CID 15612690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).