(1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

C10H16O — CID 169187540

IUPAC(1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
SMILESCC12C[C@@H]3C[C@H](C1O2)C3(C)C
InChIInChI=1S/C10H16O/c1-9(2)6-4-7(9)8-10(3,5-6)11-8/h6-8H,4-5H2,1-3H3/t6-,7+,8?,10?/m0/s1
InChIKeyIZYQQQMXLADHTJ-AYEHOMFDSA-N
MW152.24 g/mol
LogP2.21
Rot. Bonds

About (1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

(1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane (PubChem CID 169187540) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane.

Molecular Properties

Compound Name(1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
PubChem CID169187540
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
SMILESCC12C[C@@H]3C[C@H](C1O2)C3(C)C
InChIInChI=1S/C10H16O/c1-9(2)6-4-7(9)8-10(3,5-6)11-8/h6-8H,4-5H2,1-3H3/t6-,7+,8?,10?/m0/s1
InChIKeyIZYQQQMXLADHTJ-AYEHOMFDSA-N
XLogP2.21
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane?
The IUPAC name of (1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane (CID 169187540) is (1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane.
What is the SMILES notation for (1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane?
The canonical SMILES for (1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane is CC12C[C@@H]3C[C@H](C1O2)C3(C)C.
What is the InChIKey of (1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane?
The InChIKey is IZYQQQMXLADHTJ-AYEHOMFDSA-N. The full InChI is InChI=1S/C10H16O/c1-9(2)6-4-7(9)8-10(3,5-6)11-8/h6-8H,4-5H2,1-3H3/t6-,7+,8?,10?/m0/s1.
What are the key properties of (1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane?
(1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane has a molecular weight of 152.24 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane is sourced from PubChem (CID 169187540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).