(1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one

C18H26O5 — CID 44584012

IUPAC(1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESC/C=C/CCC(=O)C1=C(O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@@H]2OCC
InChIInChI=1S/C18H26O5/c1-5-7-8-9-12(19)14-11-10-13(23-6-2)17(3,15(14)20)16(21)18(11,4)22/h5,7,11,13,20,22H,6,8-10H2,1-4H3/b7-5+/t11-,13-,17+,18-/m0/s1
InChIKeyYIEIUNLELXQYRP-ZKCCSTIESA-N
MW322.40 g/mol
LogP2.49
Rot. Bonds6

About (1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one

(1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 44584012) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID44584012
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESC/C=C/CCC(=O)C1=C(O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@@H]2OCC
InChIInChI=1S/C18H26O5/c1-5-7-8-9-12(19)14-11-10-13(23-6-2)17(3,15(14)20)16(21)18(11,4)22/h5,7,11,13,20,22H,6,8-10H2,1-4H3/b7-5+/t11-,13-,17+,18-/m0/s1
InChIKeyYIEIUNLELXQYRP-ZKCCSTIESA-N
XLogP2.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one (CID 44584012) is (1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one is C/C=C/CCC(=O)C1=C(O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@@H]2OCC.
What is the InChIKey of (1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is YIEIUNLELXQYRP-ZKCCSTIESA-N. The full InChI is InChI=1S/C18H26O5/c1-5-7-8-9-12(19)14-11-10-13(23-6-2)17(3,15(14)20)16(21)18(11,4)22/h5,7,11,13,20,22H,6,8-10H2,1-4H3/b7-5+/t11-,13-,17+,18-/m0/s1.
What are the key properties of (1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one?
(1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 322.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7S)-7-ethoxy-5-[(E)-hex-4-enoyl]-3,6-dihydroxy-1,3-dimethylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 44584012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).