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

C11H18O2 — CID 23242119

IUPAC(3R,3aR,6R,7aR)-3,6-dimethyl-5-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-ol
SMILESC=C1C[C@@H]2[C@@H](C)CO[C@@H]2C[C@@]1(C)O
InChIInChI=1S/C11H18O2/c1-7-6-13-10-5-11(3,12)8(2)4-9(7)10/h7,9-10,12H,2,4-6H2,1,3H3/t7-,9+,10+,11+/m0/s1
InChIKeyCYUZECGMNCIFKA-AYHFEMFVSA-N
MW182.26 g/mol
LogP1.74
Rot. Bonds

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

(3R,3aR,6R,7aR)-3,6-dimethyl-5-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-ol (PubChem CID 23242119) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3R,3aR,6R,7aR)-3,6-dimethyl-5-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name(3R,3aR,6R,7aR)-3,6-dimethyl-5-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-ol
PubChem CID23242119
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3R,3aR,6R,7aR)-3,6-dimethyl-5-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-ol
SMILESC=C1C[C@@H]2[C@@H](C)CO[C@@H]2C[C@@]1(C)O
InChIInChI=1S/C11H18O2/c1-7-6-13-10-5-11(3,12)8(2)4-9(7)10/h7,9-10,12H,2,4-6H2,1,3H3/t7-,9+,10+,11+/m0/s1
InChIKeyCYUZECGMNCIFKA-AYHFEMFVSA-N
XLogP1.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3R,3aR,6R,7aR)-3,6-dimethyl-5-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-ol?
The IUPAC name of (3R,3aR,6R,7aR)-3,6-dimethyl-5-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-ol (CID 23242119) is (3R,3aR,6R,7aR)-3,6-dimethyl-5-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-ol.
What is the SMILES notation for (3R,3aR,6R,7aR)-3,6-dimethyl-5-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-ol?
The canonical SMILES for (3R,3aR,6R,7aR)-3,6-dimethyl-5-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-ol is C=C1C[C@@H]2[C@@H](C)CO[C@@H]2C[C@@]1(C)O.
What is the InChIKey of (3R,3aR,6R,7aR)-3,6-dimethyl-5-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-ol?
The InChIKey is CYUZECGMNCIFKA-AYHFEMFVSA-N. The full InChI is InChI=1S/C11H18O2/c1-7-6-13-10-5-11(3,12)8(2)4-9(7)10/h7,9-10,12H,2,4-6H2,1,3H3/t7-,9+,10+,11+/m0/s1.
What are the key properties of (3R,3aR,6R,7aR)-3,6-dimethyl-5-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-ol?
(3R,3aR,6R,7aR)-3,6-dimethyl-5-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-ol has a molecular weight of 182.26 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,7aR)-3,6-dimethyl-5-methylidene-2,3,3a,4,7,7a-hexahydro-1-benzofuran-6-ol is sourced from PubChem (CID 23242119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).