(1S,3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-3-ol

C10H18O2 — CID 10487360

IUPAC(1S,3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESCC(C)[C@]1(O)CC[C@@]2(C)O[C@H]2C1
InChIInChI=1S/C10H18O2/c1-7(2)10(11)5-4-9(3)8(6-10)12-9/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyJLNJUKBAHGGNLB-AEJSXWLSSA-N
MW170.25 g/mol
LogP1.71
Rot. Bonds1

About (1S,3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-3-ol

(1S,3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-3-ol (PubChem CID 10487360) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1S,3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name(1S,3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-3-ol
PubChem CID10487360
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1S,3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESCC(C)[C@]1(O)CC[C@@]2(C)O[C@H]2C1
InChIInChI=1S/C10H18O2/c1-7(2)10(11)5-4-9(3)8(6-10)12-9/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyJLNJUKBAHGGNLB-AEJSXWLSSA-N
XLogP1.71
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-3-ol?
The IUPAC name of (1S,3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-3-ol (CID 10487360) is (1S,3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for (1S,3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for (1S,3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-3-ol is CC(C)[C@]1(O)CC[C@@]2(C)O[C@H]2C1.
What is the InChIKey of (1S,3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-3-ol?
The InChIKey is JLNJUKBAHGGNLB-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)10(11)5-4-9(3)8(6-10)12-9/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of (1S,3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-3-ol?
(1S,3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-3-ol has a molecular weight of 170.25 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 10487360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).