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

C20H29ClO3 — CID 163012442

IUPAC(1R,2S,8Z,11E,14Z,16R,17R,18R)-18-chloro-2-ethyl-17-hydroxy-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](Cl)C[C@H]21
InChIInChI=1S/C20H29ClO3/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/h4-7,10,12,15-18,20,23H,2-3,8-9,11,13-14H2,1H3/b6-4+,7-5-,12-10-/t15-,16-,17-,18+,20-/m1/s1
InChIKeyXSVVTBMSEOBKQC-OSTDIXBNSA-N
MW352.90 g/mol
LogP4.55
Rot. Bonds1

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

(1R,2S,8Z,11E,14Z,16R,17R,18R)-18-chloro-2-ethyl-17-hydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one (PubChem CID 163012442) has the molecular formula C20H29ClO3 and a molecular weight of 352.90 g/mol. Its IUPAC name is (1R,2S,8Z,11E,14Z,16R,17R,18R)-18-chloro-2-ethyl-17-hydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one.

Molecular Properties

Compound Name(1R,2S,8Z,11E,14Z,16R,17R,18R)-18-chloro-2-ethyl-17-hydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one
PubChem CID163012442
Molecular FormulaC20H29ClO3
Molecular Weight352.90 g/mol
Exact Mass352.18
IUPAC Name(1R,2S,8Z,11E,14Z,16R,17R,18R)-18-chloro-2-ethyl-17-hydroxy-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](Cl)C[C@H]21
InChIInChI=1S/C20H29ClO3/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/h4-7,10,12,15-18,20,23H,2-3,8-9,11,13-14H2,1H3/b6-4+,7-5-,12-10-/t15-,16-,17-,18+,20-/m1/s1
InChIKeyXSVVTBMSEOBKQC-OSTDIXBNSA-N
XLogP4.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.90
LogP ≤ 54.55
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'}

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

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Related Compounds

(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
(1R,2R,9Z,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one
CID 162920990
(10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione
CID 102188509
(2S,9Z,12Z,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadeca-9,12-dien-4-one
CID 135061631
(1R,2S,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadec-12-en-4-one
CID 11452880
(1R,2S,9Z,12Z,14R,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadeca-9,12-dien-4-one
CID 162886280
(1R,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one
CID 11449162
(1R,2S,8Z,11Z,13S)-2-[(1R,2S)-2-ethylcyclopropyl]-3,15-dioxatricyclo[11.4.0.014,16]heptadeca-8,11-dien-4-one
CID 23426904
(2R,3S,4S,5E)-3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 10751829
(2S,3R,4S,5E)-3,4-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 146682788
(8Z,11Z,14Z)-16-methyl-1-oxacyclohexadeca-8,11,14-trien-2-one
CID 165161756
(6Z,9Z,14S)-14-methyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 56936049

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8Z,11E,14Z,16R,17R,18R)-18-chloro-2-ethyl-17-hydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one?
The IUPAC name of (1R,2S,8Z,11E,14Z,16R,17R,18R)-18-chloro-2-ethyl-17-hydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one (CID 163012442) is (1R,2S,8Z,11E,14Z,16R,17R,18R)-18-chloro-2-ethyl-17-hydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one.
What is the SMILES notation for (1R,2S,8Z,11E,14Z,16R,17R,18R)-18-chloro-2-ethyl-17-hydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one?
The canonical SMILES for (1R,2S,8Z,11E,14Z,16R,17R,18R)-18-chloro-2-ethyl-17-hydroxy-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](Cl)C[C@H]21.
What is the InChIKey of (1R,2S,8Z,11E,14Z,16R,17R,18R)-18-chloro-2-ethyl-17-hydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one?
The InChIKey is XSVVTBMSEOBKQC-OSTDIXBNSA-N. The full InChI is InChI=1S/C20H29ClO3/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/h4-7,10,12,15-18,20,23H,2-3,8-9,11,13-14H2,1H3/b6-4+,7-5-,12-10-/t15-,16-,17-,18+,20-/m1/s1.
What are the key properties of (1R,2S,8Z,11E,14Z,16R,17R,18R)-18-chloro-2-ethyl-17-hydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one?
(1R,2S,8Z,11E,14Z,16R,17R,18R)-18-chloro-2-ethyl-17-hydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one has a molecular weight of 352.90 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8Z,11E,14Z,16R,17R,18R)-18-chloro-2-ethyl-17-hydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one is sourced from PubChem (CID 163012442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).