(1S,5S)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane

C10H18O — CID 91748530

IUPAC(1S,5S)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane
SMILESCC1CC[C@H]2C[C@@H]1OC2(C)C
InChIInChI=1S/C10H18O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3/t7?,8-,9-/m0/s1
InChIKeyMGRKVRJGCZXQGW-NPPUSCPJSA-N
MW154.25 g/mol
LogP2.60
Rot. Bonds

About (1S,5S)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane

(1S,5S)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane (PubChem CID 91748530) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is (1S,5S)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane
PubChem CID91748530
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name(1S,5S)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane
SMILESCC1CC[C@H]2C[C@@H]1OC2(C)C
InChIInChI=1S/C10H18O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3/t7?,8-,9-/m0/s1
InChIKeyMGRKVRJGCZXQGW-NPPUSCPJSA-N
XLogP2.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane (CID 91748530) is (1S,5S)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane is CC1CC[C@H]2C[C@@H]1OC2(C)C.
What is the InChIKey of (1S,5S)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane?
The InChIKey is MGRKVRJGCZXQGW-NPPUSCPJSA-N. The full InChI is InChI=1S/C10H18O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3/t7?,8-,9-/m0/s1.
What are the key properties of (1S,5S)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane?
(1S,5S)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane has a molecular weight of 154.25 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane is sourced from PubChem (CID 91748530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).