(1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol

C9H16O3 — CID 130756819

IUPAC(1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol
SMILESCC[C@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1O
InChIInChI=1S/C9H16O3/c1-3-6-8(10)7-4-5-9(2,11-6)12-7/h6-8,10H,3-5H2,1-2H3/t6-,7+,8+,9-/m1/s1
InChIKeyVCEJXQXRFFVBIV-RYPBNFRJSA-N
MW172.22 g/mol
LogP1.05
Rot. Bonds1

About (1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol

(1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol (PubChem CID 130756819) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol.

Molecular Properties

Compound Name(1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol
PubChem CID130756819
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol
SMILESCC[C@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1O
InChIInChI=1S/C9H16O3/c1-3-6-8(10)7-4-5-9(2,11-6)12-7/h6-8,10H,3-5H2,1-2H3/t6-,7+,8+,9-/m1/s1
InChIKeyVCEJXQXRFFVBIV-RYPBNFRJSA-N
XLogP1.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol?
The IUPAC name of (1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol (CID 130756819) is (1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol.
What is the SMILES notation for (1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol?
The canonical SMILES for (1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol is CC[C@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1O.
What is the InChIKey of (1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol?
The InChIKey is VCEJXQXRFFVBIV-RYPBNFRJSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-6-8(10)7-4-5-9(2,11-6)12-7/h6-8,10H,3-5H2,1-2H3/t6-,7+,8+,9-/m1/s1.
What are the key properties of (1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol?
(1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol has a molecular weight of 172.22 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol is sourced from PubChem (CID 130756819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).