(4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione

C17H24O4 — CID 132566255

IUPAC(4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione
SMILESCCO[C@H]1CCC2=C[C@H](OC2=O)C(C)(C)/C=C\C(=O)[C@H]1C
InChIInChI=1S/C17H24O4/c1-5-20-14-7-6-12-10-15(21-16(12)19)17(3,4)9-8-13(18)11(14)2/h8-11,14-15H,5-7H2,1-4H3/b9-8-/t11-,14+,15+/m1/s1
InChIKeyUUWXRKXSWZFMIO-VSTHLSDOSA-N
MW292.38 g/mol
LogP2.82
Rot. Bonds2

About (4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione

(4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione (PubChem CID 132566255) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione.

Molecular Properties

Compound Name(4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione
PubChem CID132566255
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione
SMILESCCO[C@H]1CCC2=C[C@H](OC2=O)C(C)(C)/C=C\C(=O)[C@H]1C
InChIInChI=1S/C17H24O4/c1-5-20-14-7-6-12-10-15(21-16(12)19)17(3,4)9-8-13(18)11(14)2/h8-11,14-15H,5-7H2,1-4H3/b9-8-/t11-,14+,15+/m1/s1
InChIKeyUUWXRKXSWZFMIO-VSTHLSDOSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione?
The IUPAC name of (4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione (CID 132566255) is (4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione.
What is the SMILES notation for (4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione?
The canonical SMILES for (4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione is CCO[C@H]1CCC2=C[C@H](OC2=O)C(C)(C)/C=C\C(=O)[C@H]1C.
What is the InChIKey of (4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione?
The InChIKey is UUWXRKXSWZFMIO-VSTHLSDOSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-20-14-7-6-12-10-15(21-16(12)19)17(3,4)9-8-13(18)11(14)2/h8-11,14-15H,5-7H2,1-4H3/b9-8-/t11-,14+,15+/m1/s1.
What are the key properties of (4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione?
(4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione has a molecular weight of 292.38 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7Z,10S)-4-ethoxy-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione is sourced from PubChem (CID 132566255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).