(1R,3S,4S,6S,7S)-1-(deuteriomethyl)-6-methyl-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-ol

C7H12O3 — CID 126584563

IUPAC(1R,3S,4S,6S,7S)-1-(deuteriomethyl)-6-methyl-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILES[2H]C[C@]12O[C@@H]([3H])[C@H](O[C@H]1C)[C@@H]2O
InChIInChI=1S/C7H12O3/c1-4-7(2)6(8)5(10-4)3-9-7/h4-6,8H,3H2,1-2H3/t4-,5-,6-,7-/m0/s1/i2D,3T/t3-,4-,5-,6-,7-
InChIKeyKMQPGNZPZIBRKN-JBAUCUEUSA-N
MW147.18 g/mol
LogP-0.08
Rot. Bonds1

About (1R,3S,4S,6S,7S)-1-(deuteriomethyl)-6-methyl-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-ol

(1R,3S,4S,6S,7S)-1-(deuteriomethyl)-6-methyl-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-ol (PubChem CID 126584563) has the molecular formula C7H12O3 and a molecular weight of 147.18 g/mol. Its IUPAC name is (1R,3S,4S,6S,7S)-1-(deuteriomethyl)-6-methyl-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name(1R,3S,4S,6S,7S)-1-(deuteriomethyl)-6-methyl-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-ol
PubChem CID126584563
Molecular FormulaC7H12O3
Molecular Weight147.18 g/mol
Exact Mass147.09
IUPAC Name(1R,3S,4S,6S,7S)-1-(deuteriomethyl)-6-methyl-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILES[2H]C[C@]12O[C@@H]([3H])[C@H](O[C@H]1C)[C@@H]2O
InChIInChI=1S/C7H12O3/c1-4-7(2)6(8)5(10-4)3-9-7/h4-6,8H,3H2,1-2H3/t4-,5-,6-,7-/m0/s1/i2D,3T/t3-,4-,5-,6-,7-
InChIKeyKMQPGNZPZIBRKN-JBAUCUEUSA-N
XLogP-0.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,4S,6S,7S)-1,6-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 134368416
1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 72551712
1,3-dimethyl-2,6-dioxatricyclo[3.3.1.03,7]nonan-4-ol
CID 130152486
5,6-dimethyloxane-2,5-diol
CID 20542587
1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 58338739
(5S,6S,6aR)-2-(deuteriomethyl)-5-[(4R)-2-(deuteriomethyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 57321267
(5S,6S)-5-amino-6-methyloxane-2,5-diol
CID 90818771
1-methyl-2-propan-2-ylidenecyclopentane
CID 57092492
3-methyl-1-oxaspiro[4.5]decan-8-ol
CID 70367589
3,4,7-trimethyl-6-oxabicyclo[3.2.1]octan-1-ol
CID 58077825
2-cyclopropyl-2,3-dimethyloxirane
CID 173434239
5,6-di(propan-2-ylidene)spiro[2.4]heptane
CID 144506586

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6S,7S)-1-(deuteriomethyl)-6-methyl-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of (1R,3S,4S,6S,7S)-1-(deuteriomethyl)-6-methyl-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-ol (CID 126584563) is (1R,3S,4S,6S,7S)-1-(deuteriomethyl)-6-methyl-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-ol.
What is the SMILES notation for (1R,3S,4S,6S,7S)-1-(deuteriomethyl)-6-methyl-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for (1R,3S,4S,6S,7S)-1-(deuteriomethyl)-6-methyl-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-ol is [2H]C[C@]12O[C@@H]([3H])[C@H](O[C@H]1C)[C@@H]2O.
What is the InChIKey of (1R,3S,4S,6S,7S)-1-(deuteriomethyl)-6-methyl-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The InChIKey is KMQPGNZPZIBRKN-JBAUCUEUSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-7(2)6(8)5(10-4)3-9-7/h4-6,8H,3H2,1-2H3/t4-,5-,6-,7-/m0/s1/i2D,3T/t3-,4-,5-,6-,7-.
What are the key properties of (1R,3S,4S,6S,7S)-1-(deuteriomethyl)-6-methyl-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
(1R,3S,4S,6S,7S)-1-(deuteriomethyl)-6-methyl-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-ol has a molecular weight of 147.18 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6S,7S)-1-(deuteriomethyl)-6-methyl-3-tritio-2,5-dioxabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 126584563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).