(3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran

C15H28O — CID 146185928

IUPAC(3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
SMILESCCC(CC)C1(C)CCC2C(C1)OC[C@@H]2C
InChIInChI=1S/C15H28O/c1-5-12(6-2)15(4)8-7-13-11(3)10-16-14(13)9-15/h11-14H,5-10H2,1-4H3/t11-,13?,14?,15?/m0/s1
InChIKeyZZNOEEHOGCNRNF-WXPVAWKNSA-N
MW224.39 g/mol
LogP4.26
Rot. Bonds3

About (3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran

(3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran (PubChem CID 146185928) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is (3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran.

Molecular Properties

Compound Name(3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
PubChem CID146185928
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name(3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
SMILESCCC(CC)C1(C)CCC2C(C1)OC[C@@H]2C
InChIInChI=1S/C15H28O/c1-5-12(6-2)15(4)8-7-13-11(3)10-16-14(13)9-15/h11-14H,5-10H2,1-4H3/t11-,13?,14?,15?/m0/s1
InChIKeyZZNOEEHOGCNRNF-WXPVAWKNSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran?
The IUPAC name of (3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran (CID 146185928) is (3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran.
What is the SMILES notation for (3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran?
The canonical SMILES for (3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran is CCC(CC)C1(C)CCC2C(C1)OC[C@@H]2C.
What is the InChIKey of (3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran?
The InChIKey is ZZNOEEHOGCNRNF-WXPVAWKNSA-N. The full InChI is InChI=1S/C15H28O/c1-5-12(6-2)15(4)8-7-13-11(3)10-16-14(13)9-15/h11-14H,5-10H2,1-4H3/t11-,13?,14?,15?/m0/s1.
What are the key properties of (3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran?
(3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran has a molecular weight of 224.39 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,6-dimethyl-6-pentan-3-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran is sourced from PubChem (CID 146185928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).