(1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C18H25ClO2 — CID 172571526

IUPAC(1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCc1ccccc1CO[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)C[C@@H]2Cl
InChIInChI=1S/C18H25ClO2/c1-12(2)18-10-16(17(4,21-18)9-15(18)19)20-11-14-8-6-5-7-13(14)3/h5-8,12,15-16H,9-11H2,1-4H3/t15-,16+,17-,18+/m0/s1
InChIKeyQBDVPISQOHDKSM-XWTMOSNGSA-N
MW308.85 g/mol
LogP4.47
Rot. Bonds4

About (1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

(1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 172571526) has the molecular formula C18H25ClO2 and a molecular weight of 308.85 g/mol. Its IUPAC name is (1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID172571526
Molecular FormulaC18H25ClO2
Molecular Weight308.85 g/mol
Exact Mass308.15
IUPAC Name(1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCc1ccccc1CO[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)C[C@@H]2Cl
InChIInChI=1S/C18H25ClO2/c1-12(2)18-10-16(17(4,21-18)9-15(18)19)20-11-14-8-6-5-7-13(14)3/h5-8,12,15-16H,9-11H2,1-4H3/t15-,16+,17-,18+/m0/s1
InChIKeyQBDVPISQOHDKSM-XWTMOSNGSA-N
XLogP4.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 172571526) is (1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is Cc1ccccc1CO[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)C[C@@H]2Cl.
What is the InChIKey of (1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is QBDVPISQOHDKSM-XWTMOSNGSA-N. The full InChI is InChI=1S/C18H25ClO2/c1-12(2)18-10-16(17(4,21-18)9-15(18)19)20-11-14-8-6-5-7-13(14)3/h5-8,12,15-16H,9-11H2,1-4H3/t15-,16+,17-,18+/m0/s1.
What are the key properties of (1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 308.85 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 172571526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).