[(3aR,7aR)-7,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-yl]methanol

C11H20O2 — CID 142081177

IUPAC[(3aR,7aR)-7,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-yl]methanol
SMILESCC1(C)CCC[C@@H]2CCO[C@]21CO
InChIInChI=1S/C11H20O2/c1-10(2)6-3-4-9-5-7-13-11(9,10)8-12/h9,12H,3-8H2,1-2H3/t9-,11-/m1/s1
InChIKeyXRWUDNNZENPYGJ-MWLCHTKSSA-N
MW184.28 g/mol
LogP1.96
Rot. Bonds1

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

[(3aR,7aR)-7,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-yl]methanol (PubChem CID 142081177) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(3aR,7aR)-7,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aR)-7,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-yl]methanol
PubChem CID142081177
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(3aR,7aR)-7,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-yl]methanol
SMILESCC1(C)CCC[C@@H]2CCO[C@]21CO
InChIInChI=1S/C11H20O2/c1-10(2)6-3-4-9-5-7-13-11(9,10)8-12/h9,12H,3-8H2,1-2H3/t9-,11-/m1/s1
InChIKeyXRWUDNNZENPYGJ-MWLCHTKSSA-N
XLogP1.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3aR,7aR)-7,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-7,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-yl]methanol?
The IUPAC name of [(3aR,7aR)-7,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-yl]methanol (CID 142081177) is [(3aR,7aR)-7,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-yl]methanol.
What is the SMILES notation for [(3aR,7aR)-7,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-yl]methanol?
The canonical SMILES for [(3aR,7aR)-7,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-yl]methanol is CC1(C)CCC[C@@H]2CCO[C@]21CO.
What is the InChIKey of [(3aR,7aR)-7,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-yl]methanol?
The InChIKey is XRWUDNNZENPYGJ-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H20O2/c1-10(2)6-3-4-9-5-7-13-11(9,10)8-12/h9,12H,3-8H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of [(3aR,7aR)-7,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-yl]methanol?
[(3aR,7aR)-7,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-yl]methanol has a molecular weight of 184.28 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-7,7-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7a-yl]methanol is sourced from PubChem (CID 142081177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).