(1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one

C11H18O4 — CID 139583738

IUPAC(1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
SMILESCCCCC[C@@]1(OC)C[C@H]2O[C@H]2C(=O)O1
InChIInChI=1S/C11H18O4/c1-3-4-5-6-11(13-2)7-8-9(14-8)10(12)15-11/h8-9H,3-7H2,1-2H3/t8-,9-,11+/m1/s1
InChIKeyNINCXQRSQVSCLG-KKZNHRDASA-N
MW214.26 g/mol
LogP1.62
Rot. Bonds5

About (1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one

(1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one (PubChem CID 139583738) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
PubChem CID139583738
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
SMILESCCCCC[C@@]1(OC)C[C@H]2O[C@H]2C(=O)O1
InChIInChI=1S/C11H18O4/c1-3-4-5-6-11(13-2)7-8-9(14-8)10(12)15-11/h8-9H,3-7H2,1-2H3/t8-,9-,11+/m1/s1
InChIKeyNINCXQRSQVSCLG-KKZNHRDASA-N
XLogP1.62
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one (CID 139583738) is (1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one is CCCCC[C@@]1(OC)C[C@H]2O[C@H]2C(=O)O1.
What is the InChIKey of (1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The InChIKey is NINCXQRSQVSCLG-KKZNHRDASA-N. The full InChI is InChI=1S/C11H18O4/c1-3-4-5-6-11(13-2)7-8-9(14-8)10(12)15-11/h8-9H,3-7H2,1-2H3/t8-,9-,11+/m1/s1.
What are the key properties of (1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one?
(1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one has a molecular weight of 214.26 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 139583738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).