(1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane

C17H26O3 — CID 134971685

IUPAC(1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane
SMILESCC(=C\[C@]1(C)O[C@H](C)[C@@]2(C)O[C@H]21)/C=C(\C)[C@@H]1OC1(C)C
InChIInChI=1S/C17H26O3/c1-10(8-11(2)13-15(4,5)19-13)9-16(6)14-17(7,20-14)12(3)18-16/h8-9,12-14H,1-7H3/b10-9+,11-8+/t12-,13+,14+,16+,17-/m1/s1
InChIKeyAAQKYIPPLYPEES-RGMSPQPJSA-N
MW278.39 g/mol
LogP3.39
Rot. Bonds3

About (1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane

(1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane (PubChem CID 134971685) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane
PubChem CID134971685
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane
SMILESCC(=C\[C@]1(C)O[C@H](C)[C@@]2(C)O[C@H]21)/C=C(\C)[C@@H]1OC1(C)C
InChIInChI=1S/C17H26O3/c1-10(8-11(2)13-15(4,5)19-13)9-16(6)14-17(7,20-14)12(3)18-16/h8-9,12-14H,1-7H3/b10-9+,11-8+/t12-,13+,14+,16+,17-/m1/s1
InChIKeyAAQKYIPPLYPEES-RGMSPQPJSA-N
XLogP3.39
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane?
The IUPAC name of (1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane (CID 134971685) is (1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane is CC(=C\[C@]1(C)O[C@H](C)[C@@]2(C)O[C@H]21)/C=C(\C)[C@@H]1OC1(C)C.
What is the InChIKey of (1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane?
The InChIKey is AAQKYIPPLYPEES-RGMSPQPJSA-N. The full InChI is InChI=1S/C17H26O3/c1-10(8-11(2)13-15(4,5)19-13)9-16(6)14-17(7,20-14)12(3)18-16/h8-9,12-14H,1-7H3/b10-9+,11-8+/t12-,13+,14+,16+,17-/m1/s1.
What are the key properties of (1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane?
(1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane has a molecular weight of 278.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-4-[(1E,3E)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-methylpenta-1,3-dienyl]-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexane is sourced from PubChem (CID 134971685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).