(1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione

C15H24O4 — CID 56927483

IUPAC(1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione
SMILESCCCCC[C@H]1OC(=O)[C@H](C)C(=O)C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C15H24O4/c1-3-4-5-6-13-14-8-7-11(18-14)9-12(16)10(2)15(17)19-13/h10-11,13-14H,3-9H2,1-2H3/t10-,11-,13-,14+/m1/s1
InChIKeyCYCBXRCNOSGYGS-OXHZDVMGSA-N
MW268.35 g/mol
LogP2.63
Rot. Bonds4

About (1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione

(1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione (PubChem CID 56927483) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione.

Molecular Properties

Compound Name(1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione
PubChem CID56927483
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione
SMILESCCCCC[C@H]1OC(=O)[C@H](C)C(=O)C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C15H24O4/c1-3-4-5-6-13-14-8-7-11(18-14)9-12(16)10(2)15(17)19-13/h10-11,13-14H,3-9H2,1-2H3/t10-,11-,13-,14+/m1/s1
InChIKeyCYCBXRCNOSGYGS-OXHZDVMGSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione?
The IUPAC name of (1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione (CID 56927483) is (1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione.
What is the SMILES notation for (1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione?
The canonical SMILES for (1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione is CCCCC[C@H]1OC(=O)[C@H](C)C(=O)C[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione?
The InChIKey is CYCBXRCNOSGYGS-OXHZDVMGSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-4-5-6-13-14-8-7-11(18-14)9-12(16)10(2)15(17)19-13/h10-11,13-14H,3-9H2,1-2H3/t10-,11-,13-,14+/m1/s1.
What are the key properties of (1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione?
(1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione has a molecular weight of 268.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,8R)-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecane-4,6-dione is sourced from PubChem (CID 56927483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).