(1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C18H25ClO3 — CID 170702899

IUPAC(1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCO[C@@H]1[C@@H](OCc2ccccc2Cl)[C@]2(C)CC[C@@]1(C(C)C)O2
InChIInChI=1S/C18H25ClO3/c1-12(2)18-10-9-17(3,22-18)15(16(18)20-4)21-11-13-7-5-6-8-14(13)19/h5-8,12,15-16H,9-11H2,1-4H3/t15-,16-,17+,18+/m1/s1
InChIKeyUZQJXWWSCOCLKP-BDXSIMOUSA-N
MW324.85 g/mol
LogP4.22
Rot. Bonds5

About (1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

(1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 170702899) has the molecular formula C18H25ClO3 and a molecular weight of 324.85 g/mol. Its IUPAC name is (1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID170702899
Molecular FormulaC18H25ClO3
Molecular Weight324.85 g/mol
Exact Mass324.15
IUPAC Name(1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCO[C@@H]1[C@@H](OCc2ccccc2Cl)[C@]2(C)CC[C@@]1(C(C)C)O2
InChIInChI=1S/C18H25ClO3/c1-12(2)18-10-9-17(3,22-18)15(16(18)20-4)21-11-13-7-5-6-8-14(13)19/h5-8,12,15-16H,9-11H2,1-4H3/t15-,16-,17+,18+/m1/s1
InChIKeyUZQJXWWSCOCLKP-BDXSIMOUSA-N
XLogP4.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 170702899) is (1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is CO[C@@H]1[C@@H](OCc2ccccc2Cl)[C@]2(C)CC[C@@]1(C(C)C)O2.
What is the InChIKey of (1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is UZQJXWWSCOCLKP-BDXSIMOUSA-N. The full InChI is InChI=1S/C18H25ClO3/c1-12(2)18-10-9-17(3,22-18)15(16(18)20-4)21-11-13-7-5-6-8-14(13)19/h5-8,12,15-16H,9-11H2,1-4H3/t15-,16-,17+,18+/m1/s1.
What are the key properties of (1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 324.85 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-2-[(2-chlorophenyl)methoxy]-3-methoxy-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 170702899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).