(1S,5R,8R)-1-ethyl-8-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3,5-dimethyl-2-(2-methylpropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione

C22H32O4 — CID 170990252

IUPAC(1S,5R,8R)-1-ethyl-8-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3,5-dimethyl-2-(2-methylpropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
SMILESC/C=C/C=C/[C@H](O)C[C@@H]1[C@]2(CC)C(=O)O[C@@]1(C)C(=O)C(C)=C2CC(C)C
InChIInChI=1S/C22H32O4/c1-7-9-10-11-16(23)13-18-21(6)19(24)15(5)17(12-14(3)4)22(18,8-2)20(25)26-21/h7,9-11,14,16,18,23H,8,12-13H2,1-6H3/b9-7+,11-10+/t16-,18-,21+,22+/m0/s1
InChIKeyUFAIGEWDPRHSLP-MLCNSPPHSA-N
MW360.49 g/mol
LogP4.14
Rot. Bonds7

About (1S,5R,8R)-1-ethyl-8-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3,5-dimethyl-2-(2-methylpropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione

(1S,5R,8R)-1-ethyl-8-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3,5-dimethyl-2-(2-methylpropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione (PubChem CID 170990252) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (1S,5R,8R)-1-ethyl-8-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3,5-dimethyl-2-(2-methylpropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione.

Molecular Properties

Compound Name(1S,5R,8R)-1-ethyl-8-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3,5-dimethyl-2-(2-methylpropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
PubChem CID170990252
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(1S,5R,8R)-1-ethyl-8-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3,5-dimethyl-2-(2-methylpropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
SMILESC/C=C/C=C/[C@H](O)C[C@@H]1[C@]2(CC)C(=O)O[C@@]1(C)C(=O)C(C)=C2CC(C)C
InChIInChI=1S/C22H32O4/c1-7-9-10-11-16(23)13-18-21(6)19(24)15(5)17(12-14(3)4)22(18,8-2)20(25)26-21/h7,9-11,14,16,18,23H,8,12-13H2,1-6H3/b9-7+,11-10+/t16-,18-,21+,22+/m0/s1
InChIKeyUFAIGEWDPRHSLP-MLCNSPPHSA-N
XLogP4.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R)-1-ethyl-8-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3,5-dimethyl-2-(2-methylpropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The IUPAC name of (1S,5R,8R)-1-ethyl-8-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3,5-dimethyl-2-(2-methylpropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione (CID 170990252) is (1S,5R,8R)-1-ethyl-8-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3,5-dimethyl-2-(2-methylpropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione.
What is the SMILES notation for (1S,5R,8R)-1-ethyl-8-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3,5-dimethyl-2-(2-methylpropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The canonical SMILES for (1S,5R,8R)-1-ethyl-8-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3,5-dimethyl-2-(2-methylpropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione is C/C=C/C=C/[C@H](O)C[C@@H]1[C@]2(CC)C(=O)O[C@@]1(C)C(=O)C(C)=C2CC(C)C.
What is the InChIKey of (1S,5R,8R)-1-ethyl-8-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3,5-dimethyl-2-(2-methylpropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The InChIKey is UFAIGEWDPRHSLP-MLCNSPPHSA-N. The full InChI is InChI=1S/C22H32O4/c1-7-9-10-11-16(23)13-18-21(6)19(24)15(5)17(12-14(3)4)22(18,8-2)20(25)26-21/h7,9-11,14,16,18,23H,8,12-13H2,1-6H3/b9-7+,11-10+/t16-,18-,21+,22+/m0/s1.
What are the key properties of (1S,5R,8R)-1-ethyl-8-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3,5-dimethyl-2-(2-methylpropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
(1S,5R,8R)-1-ethyl-8-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3,5-dimethyl-2-(2-methylpropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione has a molecular weight of 360.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R)-1-ethyl-8-[(2R,3E,5E)-2-hydroxyhepta-3,5-dienyl]-3,5-dimethyl-2-(2-methylpropyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione is sourced from PubChem (CID 170990252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).