(5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one

C9H12O3 — CID 134946319

IUPAC(5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one
SMILESC=C1C[C@H](C2(C)COC2)OC1=O
InChIInChI=1S/C9H12O3/c1-6-3-7(12-8(6)10)9(2)4-11-5-9/h7H,1,3-5H2,2H3/t7-/m1/s1
InChIKeyBDIQFBYXNVKHRF-SSDOTTSWSA-N
MW168.19 g/mol
LogP0.89
Rot. Bonds1

About (5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one

(5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one (PubChem CID 134946319) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one.

Molecular Properties

Compound Name(5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one
PubChem CID134946319
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one
SMILESC=C1C[C@H](C2(C)COC2)OC1=O
InChIInChI=1S/C9H12O3/c1-6-3-7(12-8(6)10)9(2)4-11-5-9/h7H,1,3-5H2,2H3/t7-/m1/s1
InChIKeyBDIQFBYXNVKHRF-SSDOTTSWSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one?
The IUPAC name of (5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one (CID 134946319) is (5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one.
What is the SMILES notation for (5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one?
The canonical SMILES for (5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one is C=C1C[C@H](C2(C)COC2)OC1=O.
What is the InChIKey of (5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one?
The InChIKey is BDIQFBYXNVKHRF-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-3-7(12-8(6)10)9(2)4-11-5-9/h7H,1,3-5H2,2H3/t7-/m1/s1.
What are the key properties of (5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one?
(5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one has a molecular weight of 168.19 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one is sourced from PubChem (CID 134946319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).