(1S,2R,3R,4S)-3-deuteriobicyclo[2.2.1]hept-5-en-2-ol

C7H10O — CID 25241147

IUPAC(1S,2R,3R,4S)-3-deuteriobicyclo[2.2.1]hept-5-en-2-ol
SMILES[2H][C@H]1[C@@H](O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h1-2,5-8H,3-4H2/t5-,6+,7+/m0/s1/i4D/t4-,5+,6-,7-/m1
InChIKeyMKOSBHNWXFSHSW-ULSWIIFWSA-N
MW111.16 g/mol
LogP0.94
Rot. Bonds

About (1S,2R,3R,4S)-3-deuteriobicyclo[2.2.1]hept-5-en-2-ol

(1S,2R,3R,4S)-3-deuteriobicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 25241147) has the molecular formula C7H10O and a molecular weight of 111.16 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-deuteriobicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-deuteriobicyclo[2.2.1]hept-5-en-2-ol
PubChem CID25241147
Molecular FormulaC7H10O
Molecular Weight111.16 g/mol
Exact Mass111.08
IUPAC Name(1S,2R,3R,4S)-3-deuteriobicyclo[2.2.1]hept-5-en-2-ol
SMILES[2H][C@H]1[C@@H](O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h1-2,5-8H,3-4H2/t5-,6+,7+/m0/s1/i4D/t4-,5+,6-,7-/m1
InChIKeyMKOSBHNWXFSHSW-ULSWIIFWSA-N
XLogP0.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.16
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-deuteriobicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of (1S,2R,3R,4S)-3-deuteriobicyclo[2.2.1]hept-5-en-2-ol (CID 25241147) is (1S,2R,3R,4S)-3-deuteriobicyclo[2.2.1]hept-5-en-2-ol.
What is the SMILES notation for (1S,2R,3R,4S)-3-deuteriobicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for (1S,2R,3R,4S)-3-deuteriobicyclo[2.2.1]hept-5-en-2-ol is [2H][C@H]1[C@@H](O)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,2R,3R,4S)-3-deuteriobicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is MKOSBHNWXFSHSW-ULSWIIFWSA-N. The full InChI is InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h1-2,5-8H,3-4H2/t5-,6+,7+/m0/s1/i4D/t4-,5+,6-,7-/m1.
What are the key properties of (1S,2R,3R,4S)-3-deuteriobicyclo[2.2.1]hept-5-en-2-ol?
(1S,2R,3R,4S)-3-deuteriobicyclo[2.2.1]hept-5-en-2-ol has a molecular weight of 111.16 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-deuteriobicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 25241147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).