(3S,5R)-3,5-dimethyl-6-methylideneoxan-2-one

C8H12O2 — CID 131845038

IUPAC(3S,5R)-3,5-dimethyl-6-methylideneoxan-2-one
SMILESC=C1OC(=O)[C@@H](C)C[C@H]1C
InChIInChI=1S/C8H12O2/c1-5-4-6(2)8(9)10-7(5)3/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyBPBKRZPSHRMGEX-RITPCOANSA-N
MW140.18 g/mol
LogP1.72
Rot. Bonds

About (3S,5R)-3,5-dimethyl-6-methylideneoxan-2-one

(3S,5R)-3,5-dimethyl-6-methylideneoxan-2-one (PubChem CID 131845038) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyl-6-methylideneoxan-2-one.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyl-6-methylideneoxan-2-one
PubChem CID131845038
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(3S,5R)-3,5-dimethyl-6-methylideneoxan-2-one
SMILESC=C1OC(=O)[C@@H](C)C[C@H]1C
InChIInChI=1S/C8H12O2/c1-5-4-6(2)8(9)10-7(5)3/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyBPBKRZPSHRMGEX-RITPCOANSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyl-6-methylideneoxan-2-one?
The IUPAC name of (3S,5R)-3,5-dimethyl-6-methylideneoxan-2-one (CID 131845038) is (3S,5R)-3,5-dimethyl-6-methylideneoxan-2-one.
What is the SMILES notation for (3S,5R)-3,5-dimethyl-6-methylideneoxan-2-one?
The canonical SMILES for (3S,5R)-3,5-dimethyl-6-methylideneoxan-2-one is C=C1OC(=O)[C@@H](C)C[C@H]1C.
What is the InChIKey of (3S,5R)-3,5-dimethyl-6-methylideneoxan-2-one?
The InChIKey is BPBKRZPSHRMGEX-RITPCOANSA-N. The full InChI is InChI=1S/C8H12O2/c1-5-4-6(2)8(9)10-7(5)3/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of (3S,5R)-3,5-dimethyl-6-methylideneoxan-2-one?
(3S,5R)-3,5-dimethyl-6-methylideneoxan-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethyl-6-methylideneoxan-2-one is sourced from PubChem (CID 131845038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).