(6S,7R,7aS)-3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one

C13H20O3 — CID 139590911

IUPAC(6S,7R,7aS)-3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one
SMILESCCC(C)C1=C2C(=O)O[C@@H](C)[C@H](C)[C@@H]2CO1
InChIInChI=1S/C13H20O3/c1-5-7(2)12-11-10(6-15-12)8(3)9(4)16-13(11)14/h7-10H,5-6H2,1-4H3/t7?,8-,9-,10-/m0/s1
InChIKeyOYRLEHIYCBZMJA-CFEUDACVSA-N
MW224.30 g/mol
LogP2.51
Rot. Bonds2

About (6S,7R,7aS)-3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one

(6S,7R,7aS)-3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one (PubChem CID 139590911) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (6S,7R,7aS)-3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one.

Molecular Properties

Compound Name(6S,7R,7aS)-3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one
PubChem CID139590911
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(6S,7R,7aS)-3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one
SMILESCCC(C)C1=C2C(=O)O[C@@H](C)[C@H](C)[C@@H]2CO1
InChIInChI=1S/C13H20O3/c1-5-7(2)12-11-10(6-15-12)8(3)9(4)16-13(11)14/h7-10H,5-6H2,1-4H3/t7?,8-,9-,10-/m0/s1
InChIKeyOYRLEHIYCBZMJA-CFEUDACVSA-N
XLogP2.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,7aS)-3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one?
The IUPAC name of (6S,7R,7aS)-3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one (CID 139590911) is (6S,7R,7aS)-3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one.
What is the SMILES notation for (6S,7R,7aS)-3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one?
The canonical SMILES for (6S,7R,7aS)-3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one is CCC(C)C1=C2C(=O)O[C@@H](C)[C@H](C)[C@@H]2CO1.
What is the InChIKey of (6S,7R,7aS)-3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one?
The InChIKey is OYRLEHIYCBZMJA-CFEUDACVSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-7(2)12-11-10(6-15-12)8(3)9(4)16-13(11)14/h7-10H,5-6H2,1-4H3/t7?,8-,9-,10-/m0/s1.
What are the key properties of (6S,7R,7aS)-3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one?
(6S,7R,7aS)-3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one has a molecular weight of 224.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,7aS)-3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one is sourced from PubChem (CID 139590911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).