(1S,2R,9Z,12Z,14R,15S,16S)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one

C18H27ClO3 — CID 22298534

IUPAC(1S,2R,9Z,12Z,14R,15S,16S)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one
SMILESCC[C@H]1OC(=O)CCCC/C=C\C/C=C\[C@H]2[C@H](O)[C@@H](Cl)C[C@@H]21
InChIInChI=1S/C18H27ClO3/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h3-4,8,10,13-16,18,21H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14+,15+,16-,18+/m1/s1
InChIKeyZUMREQQVIGWVIM-NNKNKAEMSA-N
MW326.86 g/mol
LogP3.99
Rot. Bonds1

About (1S,2R,9Z,12Z,14R,15S,16S)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one

(1S,2R,9Z,12Z,14R,15S,16S)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one (PubChem CID 22298534) has the molecular formula C18H27ClO3 and a molecular weight of 326.86 g/mol. Its IUPAC name is (1S,2R,9Z,12Z,14R,15S,16S)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one.

Molecular Properties

Compound Name(1S,2R,9Z,12Z,14R,15S,16S)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one
PubChem CID22298534
Molecular FormulaC18H27ClO3
Molecular Weight326.86 g/mol
Exact Mass326.16
IUPAC Name(1S,2R,9Z,12Z,14R,15S,16S)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one
SMILESCC[C@H]1OC(=O)CCCC/C=C\C/C=C\[C@H]2[C@H](O)[C@@H](Cl)C[C@@H]21
InChIInChI=1S/C18H27ClO3/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h3-4,8,10,13-16,18,21H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14+,15+,16-,18+/m1/s1
InChIKeyZUMREQQVIGWVIM-NNKNKAEMSA-N
XLogP3.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.86
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,9Z,12Z,14R,15S,16S)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one?
The IUPAC name of (1S,2R,9Z,12Z,14R,15S,16S)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one (CID 22298534) is (1S,2R,9Z,12Z,14R,15S,16S)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one.
What is the SMILES notation for (1S,2R,9Z,12Z,14R,15S,16S)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one?
The canonical SMILES for (1S,2R,9Z,12Z,14R,15S,16S)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one is CC[C@H]1OC(=O)CCCC/C=C\C/C=C\[C@H]2[C@H](O)[C@@H](Cl)C[C@@H]21.
What is the InChIKey of (1S,2R,9Z,12Z,14R,15S,16S)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one?
The InChIKey is ZUMREQQVIGWVIM-NNKNKAEMSA-N. The full InChI is InChI=1S/C18H27ClO3/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h3-4,8,10,13-16,18,21H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14+,15+,16-,18+/m1/s1.
What are the key properties of (1S,2R,9Z,12Z,14R,15S,16S)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one?
(1S,2R,9Z,12Z,14R,15S,16S)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one has a molecular weight of 326.86 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9Z,12Z,14R,15S,16S)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one is sourced from PubChem (CID 22298534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).