(2S,4S,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-one

C13H22O2 — CID 121338909

IUPAC(2S,4S,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-one
SMILESC=CC[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)C1=O
InChIInChI=1S/C13H22O2/c1-5-7-11-13(14)10(4)12(15-11)8-9(3)6-2/h5,9-12H,1,6-8H2,2-4H3/t9-,10+,11+,12-/m1/s1
InChIKeyHRCOLXLWGZSNDN-NOOOWODRSA-N
MW210.32 g/mol
LogP2.97
Rot. Bonds5

About (2S,4S,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-one

(2S,4S,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-one (PubChem CID 121338909) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S,4S,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-one.

Molecular Properties

Compound Name(2S,4S,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-one
PubChem CID121338909
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2S,4S,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-one
SMILESC=CC[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)C1=O
InChIInChI=1S/C13H22O2/c1-5-7-11-13(14)10(4)12(15-11)8-9(3)6-2/h5,9-12H,1,6-8H2,2-4H3/t9-,10+,11+,12-/m1/s1
InChIKeyHRCOLXLWGZSNDN-NOOOWODRSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.97
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 (2S,4S,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-one?
The IUPAC name of (2S,4S,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-one (CID 121338909) is (2S,4S,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-one.
What is the SMILES notation for (2S,4S,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-one?
The canonical SMILES for (2S,4S,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-one is C=CC[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)C1=O.
What is the InChIKey of (2S,4S,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-one?
The InChIKey is HRCOLXLWGZSNDN-NOOOWODRSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-7-11-13(14)10(4)12(15-11)8-9(3)6-2/h5,9-12H,1,6-8H2,2-4H3/t9-,10+,11+,12-/m1/s1.
What are the key properties of (2S,4S,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-one?
(2S,4S,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-one has a molecular weight of 210.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-methyl-5-[(2R)-2-methylbutyl]-2-prop-2-enyloxolan-3-one is sourced from PubChem (CID 121338909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).