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

C20H28O4 — CID 15612696

IUPAC(1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione
SMILESCC/C=C\C[C@H]1/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H28O4/c1-2-3-6-9-15-12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24-15/h3-4,6-7,12-13,15-17,19,22H,2,5,8-11,14H2,1H3/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1
InChIKeyBZTIGFGJIMLNRE-QLOYDKTKSA-N
MW332.44 g/mol
LogP3.51
Rot. Bonds3

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

(1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione (PubChem CID 15612696) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione.

Molecular Properties

Compound Name(1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione
PubChem CID15612696
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione
SMILESCC/C=C\C[C@H]1/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H28O4/c1-2-3-6-9-15-12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24-15/h3-4,6-7,12-13,15-17,19,22H,2,5,8-11,14H2,1H3/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1
InChIKeyBZTIGFGJIMLNRE-QLOYDKTKSA-N
XLogP3.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione?
The IUPAC name of (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione (CID 15612696) is (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione.
What is the SMILES notation for (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione?
The canonical SMILES for (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione is CC/C=C\C[C@H]1/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O1.
What is the InChIKey of (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione?
The InChIKey is BZTIGFGJIMLNRE-QLOYDKTKSA-N. The full InChI is InChI=1S/C20H28O4/c1-2-3-6-9-15-12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24-15/h3-4,6-7,12-13,15-17,19,22H,2,5,8-11,14H2,1H3/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1.
What are the key properties of (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione?
(1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione has a molecular weight of 332.44 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4S,10Z,13R,16R)-16-hydroxy-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione is sourced from PubChem (CID 15612696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).