(1R,2S,4R)-1,7,7-trimethyl-2-(1,2,4-trioxolan-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol

C13H22O4 — CID 100940459

IUPAC(1R,2S,4R)-1,7,7-trimethyl-2-(1,2,4-trioxolan-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(CC1OCOO1)C2
InChIInChI=1S/C13H22O4/c1-11(2)9-4-5-12(11,3)13(14,6-9)7-10-15-8-16-17-10/h9-10,14H,4-8H2,1-3H3/t9-,10?,12-,13+/m1/s1
InChIKeyCZFWQPGOLFXKIQ-KVAMGIGCSA-N
MW242.31 g/mol
LogP2.22
Rot. Bonds2

About (1R,2S,4R)-1,7,7-trimethyl-2-(1,2,4-trioxolan-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol

(1R,2S,4R)-1,7,7-trimethyl-2-(1,2,4-trioxolan-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 100940459) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (1R,2S,4R)-1,7,7-trimethyl-2-(1,2,4-trioxolan-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,4R)-1,7,7-trimethyl-2-(1,2,4-trioxolan-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID100940459
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(1R,2S,4R)-1,7,7-trimethyl-2-(1,2,4-trioxolan-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(CC1OCOO1)C2
InChIInChI=1S/C13H22O4/c1-11(2)9-4-5-12(11,3)13(14,6-9)7-10-15-8-16-17-10/h9-10,14H,4-8H2,1-3H3/t9-,10?,12-,13+/m1/s1
InChIKeyCZFWQPGOLFXKIQ-KVAMGIGCSA-N
XLogP2.22
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-1,7,7-trimethyl-2-(1,2,4-trioxolan-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,4R)-1,7,7-trimethyl-2-(1,2,4-trioxolan-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol (CID 100940459) is (1R,2S,4R)-1,7,7-trimethyl-2-(1,2,4-trioxolan-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,4R)-1,7,7-trimethyl-2-(1,2,4-trioxolan-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,4R)-1,7,7-trimethyl-2-(1,2,4-trioxolan-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(CC1OCOO1)C2.
What is the InChIKey of (1R,2S,4R)-1,7,7-trimethyl-2-(1,2,4-trioxolan-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is CZFWQPGOLFXKIQ-KVAMGIGCSA-N. The full InChI is InChI=1S/C13H22O4/c1-11(2)9-4-5-12(11,3)13(14,6-9)7-10-15-8-16-17-10/h9-10,14H,4-8H2,1-3H3/t9-,10?,12-,13+/m1/s1.
What are the key properties of (1R,2S,4R)-1,7,7-trimethyl-2-(1,2,4-trioxolan-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol?
(1R,2S,4R)-1,7,7-trimethyl-2-(1,2,4-trioxolan-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 242.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-1,7,7-trimethyl-2-(1,2,4-trioxolan-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 100940459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).