(1R,2R,5S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-ol

C10H16O2 — CID 126695105

IUPAC(1R,2R,5S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-ol
SMILESCC1(C)[C@@H]2C[C@H]1[C@@]1(C)OC1[C@H]2O
InChIInChI=1S/C10H16O2/c1-9(2)5-4-6(9)10(3)8(12-10)7(5)11/h5-8,11H,4H2,1-3H3/t5-,6-,7+,8?,10-/m1/s1
InChIKeyFDLFHUWKTIHATG-LOPAVDQKSA-N
MW168.24 g/mol
LogP1.18
Rot. Bonds

About (1R,2R,5S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-ol

(1R,2R,5S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-ol (PubChem CID 126695105) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1R,2R,5S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-ol.

Molecular Properties

Compound Name(1R,2R,5S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-ol
PubChem CID126695105
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1R,2R,5S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-ol
SMILESCC1(C)[C@@H]2C[C@H]1[C@@]1(C)OC1[C@H]2O
InChIInChI=1S/C10H16O2/c1-9(2)5-4-6(9)10(3)8(12-10)7(5)11/h5-8,11H,4H2,1-3H3/t5-,6-,7+,8?,10-/m1/s1
InChIKeyFDLFHUWKTIHATG-LOPAVDQKSA-N
XLogP1.18
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.18
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 (1R,2R,5S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-ol?
The IUPAC name of (1R,2R,5S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-ol (CID 126695105) is (1R,2R,5S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-ol.
What is the SMILES notation for (1R,2R,5S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-ol?
The canonical SMILES for (1R,2R,5S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-ol is CC1(C)[C@@H]2C[C@H]1[C@@]1(C)OC1[C@H]2O.
What is the InChIKey of (1R,2R,5S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-ol?
The InChIKey is FDLFHUWKTIHATG-LOPAVDQKSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2)5-4-6(9)10(3)8(12-10)7(5)11/h5-8,11H,4H2,1-3H3/t5-,6-,7+,8?,10-/m1/s1.
What are the key properties of (1R,2R,5S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-ol?
(1R,2R,5S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-ol has a molecular weight of 168.24 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-ol is sourced from PubChem (CID 126695105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).