(1S,6R,12R)-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione

C18H30O4 — CID 14131513

IUPAC(1S,6R,12R)-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione
SMILESCCCCC[C@@H]1CCCCC[C@@H]2CC(=O)[C@H](CCC(=O)O1)O2
InChIInChI=1S/C18H30O4/c1-2-3-5-8-14-9-6-4-7-10-15-13-16(19)17(21-15)11-12-18(20)22-14/h14-15,17H,2-13H2,1H3/t14-,15-,17+/m1/s1
InChIKeyQFWVYEDCHXPQOX-INMHGKMJSA-N
MW310.43 g/mol
LogP3.95
Rot. Bonds4

About (1S,6R,12R)-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione

(1S,6R,12R)-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione (PubChem CID 14131513) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (1S,6R,12R)-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione.

Molecular Properties

Compound Name(1S,6R,12R)-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione
PubChem CID14131513
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(1S,6R,12R)-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione
SMILESCCCCC[C@@H]1CCCCC[C@@H]2CC(=O)[C@H](CCC(=O)O1)O2
InChIInChI=1S/C18H30O4/c1-2-3-5-8-14-9-6-4-7-10-15-13-16(19)17(21-15)11-12-18(20)22-14/h14-15,17H,2-13H2,1H3/t14-,15-,17+/m1/s1
InChIKeyQFWVYEDCHXPQOX-INMHGKMJSA-N
XLogP3.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,12R)-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione?
The IUPAC name of (1S,6R,12R)-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione (CID 14131513) is (1S,6R,12R)-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione.
What is the SMILES notation for (1S,6R,12R)-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione?
The canonical SMILES for (1S,6R,12R)-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione is CCCCC[C@@H]1CCCCC[C@@H]2CC(=O)[C@H](CCC(=O)O1)O2.
What is the InChIKey of (1S,6R,12R)-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione?
The InChIKey is QFWVYEDCHXPQOX-INMHGKMJSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-5-8-14-9-6-4-7-10-15-13-16(19)17(21-15)11-12-18(20)22-14/h14-15,17H,2-13H2,1H3/t14-,15-,17+/m1/s1.
What are the key properties of (1S,6R,12R)-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione?
(1S,6R,12R)-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione has a molecular weight of 310.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,12R)-6-pentyl-5,15-dioxabicyclo[10.2.1]pentadecane-4,14-dione is sourced from PubChem (CID 14131513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).