(3aS,7aS)-3a-methyl-2-(oxan-2-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran

C14H22O2 — CID 134948625

IUPAC(3aS,7aS)-3a-methyl-2-(oxan-2-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran
SMILESC[C@]12C=C(C3CCCCO3)O[C@H]1CCCC2
InChIInChI=1S/C14H22O2/c1-14-8-4-2-7-13(14)16-12(10-14)11-6-3-5-9-15-11/h10-11,13H,2-9H2,1H3/t11?,13-,14-/m0/s1
InChIKeyBYQRSXITTYTQKT-VNXPTHQBSA-N
MW222.33 g/mol
LogP3.42
Rot. Bonds1

About (3aS,7aS)-3a-methyl-2-(oxan-2-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran

(3aS,7aS)-3a-methyl-2-(oxan-2-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran (PubChem CID 134948625) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3aS,7aS)-3a-methyl-2-(oxan-2-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran.

Molecular Properties

Compound Name(3aS,7aS)-3a-methyl-2-(oxan-2-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran
PubChem CID134948625
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3aS,7aS)-3a-methyl-2-(oxan-2-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran
SMILESC[C@]12C=C(C3CCCCO3)O[C@H]1CCCC2
InChIInChI=1S/C14H22O2/c1-14-8-4-2-7-13(14)16-12(10-14)11-6-3-5-9-15-11/h10-11,13H,2-9H2,1H3/t11?,13-,14-/m0/s1
InChIKeyBYQRSXITTYTQKT-VNXPTHQBSA-N
XLogP3.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-methyl-2-(oxan-2-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran?
The IUPAC name of (3aS,7aS)-3a-methyl-2-(oxan-2-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran (CID 134948625) is (3aS,7aS)-3a-methyl-2-(oxan-2-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran.
What is the SMILES notation for (3aS,7aS)-3a-methyl-2-(oxan-2-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran?
The canonical SMILES for (3aS,7aS)-3a-methyl-2-(oxan-2-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran is C[C@]12C=C(C3CCCCO3)O[C@H]1CCCC2.
What is the InChIKey of (3aS,7aS)-3a-methyl-2-(oxan-2-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran?
The InChIKey is BYQRSXITTYTQKT-VNXPTHQBSA-N. The full InChI is InChI=1S/C14H22O2/c1-14-8-4-2-7-13(14)16-12(10-14)11-6-3-5-9-15-11/h10-11,13H,2-9H2,1H3/t11?,13-,14-/m0/s1.
What are the key properties of (3aS,7aS)-3a-methyl-2-(oxan-2-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran?
(3aS,7aS)-3a-methyl-2-(oxan-2-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran has a molecular weight of 222.33 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-methyl-2-(oxan-2-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran is sourced from PubChem (CID 134948625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).