(1S,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol

C9H16O3 — CID 58049037

IUPAC(1S,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILES[2H]C(C)[C@@]12CO[C@@H]([C@H](CC)O1)[C@@H]2O
InChIInChI=1S/C9H16O3/c1-3-6-7-8(10)9(4-2,12-6)5-11-7/h6-8,10H,3-5H2,1-2H3/t6-,7-,8-,9-/m0/s1/i4D/t4?,6-,7-,8-,9-
InChIKeyVRRMOBDUIYIVMQ-GVNAUTESSA-N
MW173.23 g/mol
LogP0.70
Rot. Bonds2

About (1S,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol

(1S,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol (PubChem CID 58049037) has the molecular formula C9H16O3 and a molecular weight of 173.23 g/mol. Its IUPAC name is (1S,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name(1S,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
PubChem CID58049037
Molecular FormulaC9H16O3
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name(1S,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILES[2H]C(C)[C@@]12CO[C@@H]([C@H](CC)O1)[C@@H]2O
InChIInChI=1S/C9H16O3/c1-3-6-7-8(10)9(4-2,12-6)5-11-7/h6-8,10H,3-5H2,1-2H3/t6-,7-,8-,9-/m0/s1/i4D/t4?,6-,7-,8-,9-
InChIKeyVRRMOBDUIYIVMQ-GVNAUTESSA-N
XLogP0.70
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of (1S,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol (CID 58049037) is (1S,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol.
What is the SMILES notation for (1S,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for (1S,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol is [2H]C(C)[C@@]12CO[C@@H]([C@H](CC)O1)[C@@H]2O.
What is the InChIKey of (1S,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The InChIKey is VRRMOBDUIYIVMQ-GVNAUTESSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-6-7-8(10)9(4-2,12-6)5-11-7/h6-8,10H,3-5H2,1-2H3/t6-,7-,8-,9-/m0/s1/i4D/t4?,6-,7-,8-,9-.
What are the key properties of (1S,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
(1S,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol has a molecular weight of 173.23 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 58049037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).