2-[(2R,5R)-5-ethenyl-3-hydroxy-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one

C15H24O3 — CID 6431478

IUPAC2-[(2R,5R)-5-ethenyl-3-hydroxy-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one
SMILESC=C[C@@]1(C)CC(O)[C@@H](C(C)C(=O)CC=C(C)C)O1
InChIInChI=1S/C15H24O3/c1-6-15(5)9-13(17)14(18-15)11(4)12(16)8-7-10(2)3/h6-7,11,13-14,17H,1,8-9H2,2-5H3/t11?,13?,14-,15+/m1/s1
InChIKeyWMHAHVRQYWIAOQ-AXVKAWJUSA-N
MW252.35 g/mol
LogP2.64
Rot. Bonds5

About 2-[(2R,5R)-5-ethenyl-3-hydroxy-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one

2-[(2R,5R)-5-ethenyl-3-hydroxy-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one (PubChem CID 6431478) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-[(2R,5R)-5-ethenyl-3-hydroxy-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one.

Molecular Properties

Compound Name2-[(2R,5R)-5-ethenyl-3-hydroxy-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one
PubChem CID6431478
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-[(2R,5R)-5-ethenyl-3-hydroxy-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one
SMILESC=C[C@@]1(C)CC(O)[C@@H](C(C)C(=O)CC=C(C)C)O1
InChIInChI=1S/C15H24O3/c1-6-15(5)9-13(17)14(18-15)11(4)12(16)8-7-10(2)3/h6-7,11,13-14,17H,1,8-9H2,2-5H3/t11?,13?,14-,15+/m1/s1
InChIKeyWMHAHVRQYWIAOQ-AXVKAWJUSA-N
XLogP2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(2R,5R)-5-ethenyl-3-hydroxy-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one?
The IUPAC name of 2-[(2R,5R)-5-ethenyl-3-hydroxy-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one (CID 6431478) is 2-[(2R,5R)-5-ethenyl-3-hydroxy-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one.
What is the SMILES notation for 2-[(2R,5R)-5-ethenyl-3-hydroxy-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one?
The canonical SMILES for 2-[(2R,5R)-5-ethenyl-3-hydroxy-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one is C=C[C@@]1(C)CC(O)[C@@H](C(C)C(=O)CC=C(C)C)O1.
What is the InChIKey of 2-[(2R,5R)-5-ethenyl-3-hydroxy-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one?
The InChIKey is WMHAHVRQYWIAOQ-AXVKAWJUSA-N. The full InChI is InChI=1S/C15H24O3/c1-6-15(5)9-13(17)14(18-15)11(4)12(16)8-7-10(2)3/h6-7,11,13-14,17H,1,8-9H2,2-5H3/t11?,13?,14-,15+/m1/s1.
What are the key properties of 2-[(2R,5R)-5-ethenyl-3-hydroxy-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one?
2-[(2R,5R)-5-ethenyl-3-hydroxy-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one has a molecular weight of 252.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-5-ethenyl-3-hydroxy-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one is sourced from PubChem (CID 6431478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).