(3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione

C20H29ClO5 — CID 20842538

IUPAC(3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione
SMILESC=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(Cl)=C\[C@@H](C)C1
InChIInChI=1S/C20H29ClO5/c1-6-17-14(4)8-12(2)7-13(3)9-16(21)10-20(25,11-22)18(23)15(5)19(24)26-17/h8-9,13,15,17,22,25H,2,6-7,10-11H2,1,3-5H3/b14-8+,16-9+/t13-,15+,17-,20-/m0/s1
InChIKeyCGUZQJIBCFQKJK-IRICKYKRSA-N
MW384.90 g/mol
LogP3.29
Rot. Bonds2

About (3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione

(3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione (PubChem CID 20842538) has the molecular formula C20H29ClO5 and a molecular weight of 384.90 g/mol. Its IUPAC name is (3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione.

Molecular Properties

Compound Name(3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione
PubChem CID20842538
Molecular FormulaC20H29ClO5
Molecular Weight384.90 g/mol
Exact Mass384.17
IUPAC Name(3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione
SMILESC=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(Cl)=C\[C@@H](C)C1
InChIInChI=1S/C20H29ClO5/c1-6-17-14(4)8-12(2)7-13(3)9-16(21)10-20(25,11-22)18(23)15(5)19(24)26-17/h8-9,13,15,17,22,25H,2,6-7,10-11H2,1,3-5H3/b14-8+,16-9+/t13-,15+,17-,20-/m0/s1
InChIKeyCGUZQJIBCFQKJK-IRICKYKRSA-N
XLogP3.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,5S,7Z,9S,12Z,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione
CID 102003103
(3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one
CID 142155521
5-ethyl-3-methyloxolane-2,4-dione
CID 77476558
(2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione
CID 15974829
3-ethyloxiran-2-one
CID 21297762
5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one
CID 90320411
(3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione
CID 162957921
(3R,5Z,7S,9R,11Z,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione
CID 6443728
(3,5-dimethylcyclohexa-1,3-dien-1-yl)methanol
CID 142213617
(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13,14-hexamethyl-oxacyclotetradecane-2,10-dione
CID 10216217
(3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione
CID 921629
6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione
CID 4554745

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione?
The IUPAC name of (3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione (CID 20842538) is (3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione.
What is the SMILES notation for (3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione?
The canonical SMILES for (3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione is C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(Cl)=C\[C@@H](C)C1.
What is the InChIKey of (3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione?
The InChIKey is CGUZQJIBCFQKJK-IRICKYKRSA-N. The full InChI is InChI=1S/C20H29ClO5/c1-6-17-14(4)8-12(2)7-13(3)9-16(21)10-20(25,11-22)18(23)15(5)19(24)26-17/h8-9,13,15,17,22,25H,2,6-7,10-11H2,1,3-5H3/b14-8+,16-9+/t13-,15+,17-,20-/m0/s1.
What are the key properties of (3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione?
(3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione has a molecular weight of 384.90 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione is sourced from PubChem (CID 20842538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).