(3R,3aR,5S,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-ol

C10H18O2 — CID 15109200

IUPAC(3R,3aR,5S,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-ol
SMILESC[C@@H]1C[C@H]2OC[C@H](C)[C@H]2C[C@@H]1O
InChIInChI=1S/C10H18O2/c1-6-3-10-8(4-9(6)11)7(2)5-12-10/h6-11H,3-5H2,1-2H3/t6-,7+,8-,9+,10-/m1/s1
InChIKeyONVGDBCVSIHDOE-MQIGXGKASA-N
MW170.25 g/mol
LogP1.43
Rot. Bonds

About (3R,3aR,5S,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-ol

(3R,3aR,5S,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-ol (PubChem CID 15109200) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (3R,3aR,5S,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-ol.

Molecular Properties

Compound Name(3R,3aR,5S,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-ol
PubChem CID15109200
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(3R,3aR,5S,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-ol
SMILESC[C@@H]1C[C@H]2OC[C@H](C)[C@H]2C[C@@H]1O
InChIInChI=1S/C10H18O2/c1-6-3-10-8(4-9(6)11)7(2)5-12-10/h6-11H,3-5H2,1-2H3/t6-,7+,8-,9+,10-/m1/s1
InChIKeyONVGDBCVSIHDOE-MQIGXGKASA-N
XLogP1.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5S,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-ol?
The IUPAC name of (3R,3aR,5S,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-ol (CID 15109200) is (3R,3aR,5S,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-ol.
What is the SMILES notation for (3R,3aR,5S,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-ol?
The canonical SMILES for (3R,3aR,5S,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-ol is C[C@@H]1C[C@H]2OC[C@H](C)[C@H]2C[C@@H]1O.
What is the InChIKey of (3R,3aR,5S,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-ol?
The InChIKey is ONVGDBCVSIHDOE-MQIGXGKASA-N. The full InChI is InChI=1S/C10H18O2/c1-6-3-10-8(4-9(6)11)7(2)5-12-10/h6-11H,3-5H2,1-2H3/t6-,7+,8-,9+,10-/m1/s1.
What are the key properties of (3R,3aR,5S,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-ol?
(3R,3aR,5S,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-ol has a molecular weight of 170.25 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5S,6R,7aR)-3,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-ol is sourced from PubChem (CID 15109200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).