(1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one

C20H30O4 — CID 10427019

IUPAC(1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one
SMILESCC[C@@H]1OC(=O)CCC/C=C\C/C=C\C/C=C\[C@@H]2[C@@H](O)[C@H](O)C[C@H]21
InChIInChI=1S/C20H30O4/c1-2-18-16-14-17(21)20(23)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)24-18/h4-7,10,12,15-18,20-21,23H,2-3,8-9,11,13-14H2,1H3/b6-4-,7-5-,12-10-/t15-,16+,17+,18-,20+/m0/s1
InChIKeyHBSDDNICWLARIO-UFMICMNASA-N
MW334.46 g/mol
LogP3.30
Rot. Bonds1

About (1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one

(1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one (PubChem CID 10427019) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one.

Molecular Properties

Compound Name(1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one
PubChem CID10427019
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one
SMILESCC[C@@H]1OC(=O)CCC/C=C\C/C=C\C/C=C\[C@@H]2[C@@H](O)[C@H](O)C[C@H]21
InChIInChI=1S/C20H30O4/c1-2-18-16-14-17(21)20(23)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)24-18/h4-7,10,12,15-18,20-21,23H,2-3,8-9,11,13-14H2,1H3/b6-4-,7-5-,12-10-/t15-,16+,17+,18-,20+/m0/s1
InChIKeyHBSDDNICWLARIO-UFMICMNASA-N
XLogP3.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one?
The IUPAC name of (1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one (CID 10427019) is (1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one.
What is the SMILES notation for (1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one?
The canonical SMILES for (1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one is CC[C@@H]1OC(=O)CCC/C=C\C/C=C\C/C=C\[C@@H]2[C@@H](O)[C@H](O)C[C@H]21.
What is the InChIKey of (1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one?
The InChIKey is HBSDDNICWLARIO-UFMICMNASA-N. The full InChI is InChI=1S/C20H30O4/c1-2-18-16-14-17(21)20(23)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)24-18/h4-7,10,12,15-18,20-21,23H,2-3,8-9,11,13-14H2,1H3/b6-4-,7-5-,12-10-/t15-,16+,17+,18-,20+/m0/s1.
What are the key properties of (1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one?
(1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one has a molecular weight of 334.46 g/mol, XLogP of 3.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one is sourced from PubChem (CID 10427019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).