(1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

C23H34O3 — CID 44566894

IUPAC(1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCCC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C23H34O3/c1-6-19-15-20(24)23(22(26-23)21(19)25)14-13-18(5)12-8-11-17(4)10-7-9-16(2)3/h9,11,13,15,21-22,25H,6-8,10,12,14H2,1-5H3/b17-11+,18-13+/t21-,22-,23+/m1/s1
InChIKeyBMDMRPRGJZSKOI-BVNLDUDUSA-N
MW358.52 g/mol
LogP5.21
Rot. Bonds9

About (1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 44566894) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID44566894
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCCC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C23H34O3/c1-6-19-15-20(24)23(22(26-23)21(19)25)14-13-18(5)12-8-11-17(4)10-7-9-16(2)3/h9,11,13,15,21-22,25H,6-8,10,12,14H2,1-5H3/b17-11+,18-13+/t21-,22-,23+/m1/s1
InChIKeyBMDMRPRGJZSKOI-BVNLDUDUSA-N
XLogP5.21
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 44566894) is (1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is CCC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@@H]2[C@@H]1O.
What is the InChIKey of (1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is BMDMRPRGJZSKOI-BVNLDUDUSA-N. The full InChI is InChI=1S/C23H34O3/c1-6-19-15-20(24)23(22(26-23)21(19)25)14-13-18(5)12-8-11-17(4)10-7-9-16(2)3/h9,11,13,15,21-22,25H,6-8,10,12,14H2,1-5H3/b17-11+,18-13+/t21-,22-,23+/m1/s1.
What are the key properties of (1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 358.52 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-4-ethyl-5-hydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 44566894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).