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

C11H18O5 — CID 139588231

IUPAC(1R,4S,6R)-4-(2-hydroxypentyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-one
SMILESCCCC(O)C[C@@]1(OC)C[C@H]2O[C@H]2C(=O)O1
InChIInChI=1S/C11H18O5/c1-3-4-7(12)5-11(14-2)6-8-9(15-8)10(13)16-11/h7-9,12H,3-6H2,1-2H3/t7?,8-,9-,11+/m1/s1
InChIKeyXIGZBMIJNRJFAA-KAQMQXIFSA-N
MW230.26 g/mol
LogP0.59
Rot. Bonds5

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

(1R,4S,6R)-4-(2-hydroxypentyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-one (PubChem CID 139588231) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (1R,4S,6R)-4-(2-hydroxypentyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,6R)-4-(2-hydroxypentyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-one
PubChem CID139588231
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(1R,4S,6R)-4-(2-hydroxypentyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-one
SMILESCCCC(O)C[C@@]1(OC)C[C@H]2O[C@H]2C(=O)O1
InChIInChI=1S/C11H18O5/c1-3-4-7(12)5-11(14-2)6-8-9(15-8)10(13)16-11/h7-9,12H,3-6H2,1-2H3/t7?,8-,9-,11+/m1/s1
InChIKeyXIGZBMIJNRJFAA-KAQMQXIFSA-N
XLogP0.59
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2-hydroxypentyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,4S,6R)-4-(2-hydroxypentyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-one (CID 139588231) is (1R,4S,6R)-4-(2-hydroxypentyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,4S,6R)-4-(2-hydroxypentyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,4S,6R)-4-(2-hydroxypentyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-one is CCCC(O)C[C@@]1(OC)C[C@H]2O[C@H]2C(=O)O1.
What is the InChIKey of (1R,4S,6R)-4-(2-hydroxypentyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-one?
The InChIKey is XIGZBMIJNRJFAA-KAQMQXIFSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-4-7(12)5-11(14-2)6-8-9(15-8)10(13)16-11/h7-9,12H,3-6H2,1-2H3/t7?,8-,9-,11+/m1/s1.
What are the key properties of (1R,4S,6R)-4-(2-hydroxypentyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-one?
(1R,4S,6R)-4-(2-hydroxypentyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-one has a molecular weight of 230.26 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R)-4-(2-hydroxypentyl)-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 139588231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).