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

C10H18O2 — CID 58049033

IUPAC(1R,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptane
SMILES[2H]C(C)[C@@]12CO[C@@H]([C@H](CC)O1)[C@@H]2C
InChIInChI=1S/C10H18O2/c1-4-8-9-7(3)10(5-2,12-8)6-11-9/h7-9H,4-6H2,1-3H3/t7-,8-,9+,10-/m0/s1/i5D/t5?,7-,8-,9+,10-
InChIKeyAWEZEIVCDHPXOB-ZDBGQXQSSA-N
MW171.26 g/mol
LogP1.98
Rot. Bonds2

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

(1R,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptane (PubChem CID 58049033) has the molecular formula C10H18O2 and a molecular weight of 171.26 g/mol. Its IUPAC name is (1R,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptane
PubChem CID58049033
Molecular FormulaC10H18O2
Molecular Weight171.26 g/mol
Exact Mass171.14
IUPAC Name(1R,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptane
SMILES[2H]C(C)[C@@]12CO[C@@H]([C@H](CC)O1)[C@@H]2C
InChIInChI=1S/C10H18O2/c1-4-8-9-7(3)10(5-2,12-8)6-11-9/h7-9H,4-6H2,1-3H3/t7-,8-,9+,10-/m0/s1/i5D/t5?,7-,8-,9+,10-
InChIKeyAWEZEIVCDHPXOB-ZDBGQXQSSA-N
XLogP1.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptane (CID 58049033) is (1R,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptane is [2H]C(C)[C@@]12CO[C@@H]([C@H](CC)O1)[C@@H]2C.
What is the InChIKey of (1R,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptane?
The InChIKey is AWEZEIVCDHPXOB-ZDBGQXQSSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-8-9-7(3)10(5-2,12-8)6-11-9/h7-9H,4-6H2,1-3H3/t7-,8-,9+,10-/m0/s1/i5D/t5?,7-,8-,9+,10-.
What are the key properties of (1R,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptane?
(1R,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptane has a molecular weight of 171.26 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,7S)-1-(1-deuterioethyl)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 58049033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).