(1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one

C20H32O4 — CID 5283073

IUPAC(1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one
SMILESCCCCC[C@H]1/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O1)[C@@H](O)C[C@H]2O
InChIInChI=1S/C20H32O4/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/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
InChIKeyUTLCNJREJFJDLH-YNNPMVKQSA-N
MW336.47 g/mol
LogP3.52
Rot. Bonds4

About (1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one

(1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one (PubChem CID 5283073) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one.

Molecular Properties

Compound Name(1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one
PubChem CID5283073
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one
SMILESCCCCC[C@H]1/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O1)[C@@H](O)C[C@H]2O
InChIInChI=1S/C20H32O4/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/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
InChIKeyUTLCNJREJFJDLH-YNNPMVKQSA-N
XLogP3.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one?
The IUPAC name of (1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one (CID 5283073) is (1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one.
What is the SMILES notation for (1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one?
The canonical SMILES for (1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one is CCCCC[C@H]1/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O1)[C@@H](O)C[C@H]2O.
What is the InChIKey of (1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one?
The InChIKey is UTLCNJREJFJDLH-YNNPMVKQSA-N. The full InChI is InChI=1S/C20H32O4/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/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1.
What are the key properties of (1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one?
(1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one has a molecular weight of 336.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one is sourced from PubChem (CID 5283073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).