1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone

C10H16O3 — CID 163950509

IUPAC1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H]2[C@H](C)[C@H]1OC[C@@H]2C
InChIInChI=1S/C10H16O3/c1-5-4-12-9-6(2)8(5)13-10(9)7(3)11/h5-6,8-10H,4H2,1-3H3/t5-,6-,8-,9+,10+/m0/s1
InChIKeyRYXATUZNJFMULL-BZQIZSTOSA-N
MW184.23 g/mol
LogP1.01
Rot. Bonds1

About 1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone

1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone (PubChem CID 163950509) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone
PubChem CID163950509
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H]2[C@H](C)[C@H]1OC[C@@H]2C
InChIInChI=1S/C10H16O3/c1-5-4-12-9-6(2)8(5)13-10(9)7(3)11/h5-6,8-10H,4H2,1-3H3/t5-,6-,8-,9+,10+/m0/s1
InChIKeyRYXATUZNJFMULL-BZQIZSTOSA-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 1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone?
The IUPAC name of 1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone (CID 163950509) is 1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone.
What is the SMILES notation for 1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone?
The canonical SMILES for 1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone is CC(=O)[C@H]1O[C@@H]2[C@H](C)[C@H]1OC[C@@H]2C.
What is the InChIKey of 1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone?
The InChIKey is RYXATUZNJFMULL-BZQIZSTOSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-4-12-9-6(2)8(5)13-10(9)7(3)11/h5-6,8-10H,4H2,1-3H3/t5-,6-,8-,9+,10+/m0/s1.
What are the key properties of 1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone?
1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone 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 1-[(1R,4S,5S,7S,8S)-4,8-dimethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]ethanone is sourced from PubChem (CID 163950509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).