(1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one

C12H16O3 — CID 10987485

IUPAC(1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESC/C=C/C/C=C/CC[C@H]1OC(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C12H16O3/c1-2-3-4-5-6-7-8-9-10-11(15-10)12(13)14-9/h2-3,5-6,9-11H,4,7-8H2,1H3/b3-2+,6-5+/t9-,10-,11-/m1/s1
InChIKeyULJKSMHXZXXIEX-ZNUBZIFESA-N
MW208.26 g/mol
LogP1.98
Rot. Bonds5

About (1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one

(1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one (PubChem CID 10987485) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one
PubChem CID10987485
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESC/C=C/C/C=C/CC[C@H]1OC(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C12H16O3/c1-2-3-4-5-6-7-8-9-10-11(15-10)12(13)14-9/h2-3,5-6,9-11H,4,7-8H2,1H3/b3-2+,6-5+/t9-,10-,11-/m1/s1
InChIKeyULJKSMHXZXXIEX-ZNUBZIFESA-N
XLogP1.98
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one (CID 10987485) is (1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one is C/C=C/C/C=C/CC[C@H]1OC(=O)[C@@H]2O[C@H]12.
What is the InChIKey of (1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The InChIKey is ULJKSMHXZXXIEX-ZNUBZIFESA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-4-5-6-7-8-9-10-11(15-10)12(13)14-9/h2-3,5-6,9-11H,4,7-8H2,1H3/b3-2+,6-5+/t9-,10-,11-/m1/s1.
What are the key properties of (1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one?
(1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 10987485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).