(1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran

C12H20O — CID 15939453

IUPAC(1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran
SMILESCC1=C2[C@H](C)OC(C)(C)[C@@H]2CCC1
InChIInChI=1S/C12H20O/c1-8-6-5-7-10-11(8)9(2)13-12(10,3)4/h9-10H,5-7H2,1-4H3/t9-,10+/m0/s1
InChIKeyMCVMKZVNLMOGBQ-VHSXEESVSA-N
MW180.29 g/mol
LogP3.30
Rot. Bonds

About (1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran

(1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran (PubChem CID 15939453) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran.

Molecular Properties

Compound Name(1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran
PubChem CID15939453
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran
SMILESCC1=C2[C@H](C)OC(C)(C)[C@@H]2CCC1
InChIInChI=1S/C12H20O/c1-8-6-5-7-10-11(8)9(2)13-12(10,3)4/h9-10H,5-7H2,1-4H3/t9-,10+/m0/s1
InChIKeyMCVMKZVNLMOGBQ-VHSXEESVSA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran?
The IUPAC name of (1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran (CID 15939453) is (1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran.
What is the SMILES notation for (1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran?
The canonical SMILES for (1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran is CC1=C2[C@H](C)OC(C)(C)[C@@H]2CCC1.
What is the InChIKey of (1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran?
The InChIKey is MCVMKZVNLMOGBQ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20O/c1-8-6-5-7-10-11(8)9(2)13-12(10,3)4/h9-10H,5-7H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of (1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran?
(1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran has a molecular weight of 180.29 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR)-1,3,3,7-tetramethyl-3a,4,5,6-tetrahydro-1H-2-benzofuran is sourced from PubChem (CID 15939453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).