5-[(2S,4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]hex-5-en-2-one

C15H24O2 — CID 100997721

IUPAC5-[(2S,4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]hex-5-en-2-one
SMILESC=C(CCC(C)=O)[C@@H]1CC[C@H]2CCCC[C@@H]2O1
InChIInChI=1S/C15H24O2/c1-11(7-8-12(2)16)14-10-9-13-5-3-4-6-15(13)17-14/h13-15H,1,3-10H2,2H3/t13-,14+,15+/m1/s1
InChIKeyBBDIQGNHHKHEKV-ILXRZTDVSA-N
MW236.35 g/mol
LogP3.65
Rot. Bonds4

About 5-[(2S,4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]hex-5-en-2-one

5-[(2S,4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]hex-5-en-2-one (PubChem CID 100997721) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 5-[(2S,4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]hex-5-en-2-one.

Molecular Properties

Compound Name5-[(2S,4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]hex-5-en-2-one
PubChem CID100997721
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name5-[(2S,4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]hex-5-en-2-one
SMILESC=C(CCC(C)=O)[C@@H]1CC[C@H]2CCCC[C@@H]2O1
InChIInChI=1S/C15H24O2/c1-11(7-8-12(2)16)14-10-9-13-5-3-4-6-15(13)17-14/h13-15H,1,3-10H2,2H3/t13-,14+,15+/m1/s1
InChIKeyBBDIQGNHHKHEKV-ILXRZTDVSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]hex-5-en-2-one?
The IUPAC name of 5-[(2S,4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]hex-5-en-2-one (CID 100997721) is 5-[(2S,4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]hex-5-en-2-one.
What is the SMILES notation for 5-[(2S,4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]hex-5-en-2-one?
The canonical SMILES for 5-[(2S,4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]hex-5-en-2-one is C=C(CCC(C)=O)[C@@H]1CC[C@H]2CCCC[C@@H]2O1.
What is the InChIKey of 5-[(2S,4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]hex-5-en-2-one?
The InChIKey is BBDIQGNHHKHEKV-ILXRZTDVSA-N. The full InChI is InChI=1S/C15H24O2/c1-11(7-8-12(2)16)14-10-9-13-5-3-4-6-15(13)17-14/h13-15H,1,3-10H2,2H3/t13-,14+,15+/m1/s1.
What are the key properties of 5-[(2S,4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]hex-5-en-2-one?
5-[(2S,4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]hex-5-en-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]hex-5-en-2-one is sourced from PubChem (CID 100997721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).