(2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one

C19H32O5 — CID 147709534

IUPAC(2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one
SMILESCCCCC[C@H]1/C=C/C2OC(O)CC(O)C2CCCCCC(=O)O1
InChIInChI=1S/C19H32O5/c1-2-3-5-8-14-11-12-17-15(16(20)13-19(22)24-17)9-6-4-7-10-18(21)23-14/h11-12,14-17,19-20,22H,2-10,13H2,1H3/b12-11+/t14-,15?,16?,17?,19?/m0/s1
InChIKeyGUKXHMBFCLVGNY-MZZAMVMGSA-N
MW340.46 g/mol
LogP3.08
Rot. Bonds4

About (2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one

(2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one (PubChem CID 147709534) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is (2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one.

Molecular Properties

Compound Name(2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one
PubChem CID147709534
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name(2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one
SMILESCCCCC[C@H]1/C=C/C2OC(O)CC(O)C2CCCCCC(=O)O1
InChIInChI=1S/C19H32O5/c1-2-3-5-8-14-11-12-17-15(16(20)13-19(22)24-17)9-6-4-7-10-18(21)23-14/h11-12,14-17,19-20,22H,2-10,13H2,1H3/b12-11+/t14-,15?,16?,17?,19?/m0/s1
InChIKeyGUKXHMBFCLVGNY-MZZAMVMGSA-N
XLogP3.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one?
The IUPAC name of (2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one (CID 147709534) is (2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one.
What is the SMILES notation for (2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one?
The canonical SMILES for (2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one is CCCCC[C@H]1/C=C/C2OC(O)CC(O)C2CCCCCC(=O)O1.
What is the InChIKey of (2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one?
The InChIKey is GUKXHMBFCLVGNY-MZZAMVMGSA-N. The full InChI is InChI=1S/C19H32O5/c1-2-3-5-8-14-11-12-17-15(16(20)13-19(22)24-17)9-6-4-7-10-18(21)23-14/h11-12,14-17,19-20,22H,2-10,13H2,1H3/b12-11+/t14-,15?,16?,17?,19?/m0/s1.
What are the key properties of (2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one?
(2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one has a molecular weight of 340.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S)-13,15-dihydroxy-4-pentyl-5,16-dioxabicyclo[10.4.0]hexadec-2-en-6-one is sourced from PubChem (CID 147709534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).