[(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol

C12H22O2 — CID 125458736

IUPAC[(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol
SMILESCC(C)[C@@H]1CC[C@H]2OCC[C@]2(CO)C1
InChIInChI=1S/C12H22O2/c1-9(2)10-3-4-11-12(7-10,8-13)5-6-14-11/h9-11,13H,3-8H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyWGHVAZBDUCMOAD-IJLUTSLNSA-N
MW198.31 g/mol
LogP2.21
Rot. Bonds2

About [(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol

[(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol (PubChem CID 125458736) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol
PubChem CID125458736
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol
SMILESCC(C)[C@@H]1CC[C@H]2OCC[C@]2(CO)C1
InChIInChI=1S/C12H22O2/c1-9(2)10-3-4-11-12(7-10,8-13)5-6-14-11/h9-11,13H,3-8H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyWGHVAZBDUCMOAD-IJLUTSLNSA-N
XLogP2.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol?
The IUPAC name of [(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol (CID 125458736) is [(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol.
What is the SMILES notation for [(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol?
The canonical SMILES for [(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol is CC(C)[C@@H]1CC[C@H]2OCC[C@]2(CO)C1.
What is the InChIKey of [(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol?
The InChIKey is WGHVAZBDUCMOAD-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)10-3-4-11-12(7-10,8-13)5-6-14-11/h9-11,13H,3-8H2,1-2H3/t10-,11-,12-/m1/s1.
What are the key properties of [(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol?
[(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol has a molecular weight of 198.31 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,7aR)-5-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-yl]methanol is sourced from PubChem (CID 125458736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).