(1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol

C11H17ClO3 — CID 98152420

IUPAC(1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol
SMILESC[C@H]1CO[C@H]([C@@H]2C[C@@H]3C[C@@H]2[C@H](O)[C@@H]3Cl)O1
InChIInChI=1S/C11H17ClO3/c1-5-4-14-11(15-5)8-3-6-2-7(8)10(13)9(6)12/h5-11,13H,2-4H2,1H3/t5-,6-,7-,8+,9+,10-,11-/m0/s1
InChIKeyALRFFJGNNDCJFL-QSJIWTKBSA-N
MW232.71 g/mol
LogP1.37
Rot. Bonds1

About (1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol

(1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 98152420) has the molecular formula C11H17ClO3 and a molecular weight of 232.71 g/mol. Its IUPAC name is (1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol
PubChem CID98152420
Molecular FormulaC11H17ClO3
Molecular Weight232.71 g/mol
Exact Mass232.09
IUPAC Name(1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol
SMILESC[C@H]1CO[C@H]([C@@H]2C[C@@H]3C[C@@H]2[C@H](O)[C@@H]3Cl)O1
InChIInChI=1S/C11H17ClO3/c1-5-4-14-11(15-5)8-3-6-2-7(8)10(13)9(6)12/h5-11,13H,2-4H2,1H3/t5-,6-,7-,8+,9+,10-,11-/m0/s1
InChIKeyALRFFJGNNDCJFL-QSJIWTKBSA-N
XLogP1.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol (CID 98152420) is (1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol is C[C@H]1CO[C@H]([C@@H]2C[C@@H]3C[C@@H]2[C@H](O)[C@@H]3Cl)O1.
What is the InChIKey of (1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is ALRFFJGNNDCJFL-QSJIWTKBSA-N. The full InChI is InChI=1S/C11H17ClO3/c1-5-4-14-11(15-5)8-3-6-2-7(8)10(13)9(6)12/h5-11,13H,2-4H2,1H3/t5-,6-,7-,8+,9+,10-,11-/m0/s1.
What are the key properties of (1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol?
(1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 232.71 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,6R)-3-chloro-6-[(2S,4S)-4-methyl-1,3-dioxolan-2-yl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 98152420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).