(1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one

C10H16O3 — CID 130360946

IUPAC(1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one
SMILESCO[C@@H]1C(=O)[C@@H]2C[C@@H](C)C(O2)C1C
InChIInChI=1S/C10H16O3/c1-5-4-7-8(11)10(12-3)6(2)9(5)13-7/h5-7,9-10H,4H2,1-3H3/t5-,6?,7+,9?,10+/m1/s1
InChIKeyJTHQREOCXBNHGI-YPOHCNBWSA-N
MW184.23 g/mol
LogP1.01
Rot. Bonds1

About (1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one

(1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one (PubChem CID 130360946) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one
PubChem CID130360946
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one
SMILESCO[C@@H]1C(=O)[C@@H]2C[C@@H](C)C(O2)C1C
InChIInChI=1S/C10H16O3/c1-5-4-7-8(11)10(12-3)6(2)9(5)13-7/h5-7,9-10H,4H2,1-3H3/t5-,6?,7+,9?,10+/m1/s1
InChIKeyJTHQREOCXBNHGI-YPOHCNBWSA-N
XLogP1.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one (CID 130360946) is (1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one is CO[C@@H]1C(=O)[C@@H]2C[C@@H](C)C(O2)C1C.
What is the InChIKey of (1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is JTHQREOCXBNHGI-YPOHCNBWSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-4-7-8(11)10(12-3)6(2)9(5)13-7/h5-7,9-10H,4H2,1-3H3/t5-,6?,7+,9?,10+/m1/s1.
What are the key properties of (1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one?
(1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 184.23 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R)-3-methoxy-4,6-dimethyl-8-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 130360946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).