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

C15H21ClO2S — CID 172571509

IUPAC(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-2-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12C[C@@H](OCc3cccs3)[C@](C)(C[C@@H]1Cl)O2
InChIInChI=1S/C15H21ClO2S/c1-10(2)15-8-13(14(3,18-15)7-12(15)16)17-9-11-5-4-6-19-11/h4-6,10,12-13H,7-9H2,1-3H3/t12-,13+,14-,15+/m0/s1
InChIKeyTVCGOUSIEFRGGE-LJISPDSOSA-N
MW300.85 g/mol
LogP4.22
Rot. Bonds4

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

(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-2-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane (PubChem CID 172571509) has the molecular formula C15H21ClO2S and a molecular weight of 300.85 g/mol. Its IUPAC name is (1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-2-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-2-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane
PubChem CID172571509
Molecular FormulaC15H21ClO2S
Molecular Weight300.85 g/mol
Exact Mass300.10
IUPAC Name(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-2-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12C[C@@H](OCc3cccs3)[C@](C)(C[C@@H]1Cl)O2
InChIInChI=1S/C15H21ClO2S/c1-10(2)15-8-13(14(3,18-15)7-12(15)16)17-9-11-5-4-6-19-11/h4-6,10,12-13H,7-9H2,1-3H3/t12-,13+,14-,15+/m0/s1
InChIKeyTVCGOUSIEFRGGE-LJISPDSOSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-2-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(1S,2R,4R,5S)-5-chloro-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571603
5-iodo-1-methyl-4-propan-2-yl-2-(thiophen-3-ylmethoxy)-7-oxabicyclo[2.2.1]heptane
CID 172571711
(NE)-N-[(1S,3R,4S)-4-methyl-1-propan-2-yl-3-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptan-2-ylidene]hydroxylamine
CID 170702898
(1S,2R,4R,5R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-phenylmethoxy-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571660
2-[(5-iodo-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-yl)oxymethyl]benzonitrile
CID 172571435
2-ethyl-2-methyl-3-(thiophen-2-ylmethoxy)cyclobutan-1-ol
CID 66343326
(1S,2R,4R,5S)-5-(cyclopropylmethoxy)-2-[(2-fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571456
3-(thiophen-2-ylmethoxy)spiro[3.6]decan-1-amine
CID 66351552
N-ethyl-3-(thiophen-2-ylmethoxy)spiro[3.6]decan-1-amine
CID 66351553
N-methyl-3-(thiophen-2-ylmethoxy)cyclobutan-1-amine
CID 66350899
N-propyl-3-(thiophen-2-ylmethoxy)spiro[3.6]decan-1-amine
CID 66351117
3-ethoxy-2,2-dimethyl-1-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]cyclobutan-1-amine
CID 114830377

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-2-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-2-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane (CID 172571509) is (1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-2-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-2-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-2-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane is CC(C)[C@]12C[C@@H](OCc3cccs3)[C@](C)(C[C@@H]1Cl)O2.
What is the InChIKey of (1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-2-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane?
The InChIKey is TVCGOUSIEFRGGE-LJISPDSOSA-N. The full InChI is InChI=1S/C15H21ClO2S/c1-10(2)15-8-13(14(3,18-15)7-12(15)16)17-9-11-5-4-6-19-11/h4-6,10,12-13H,7-9H2,1-3H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of (1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-2-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-2-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane has a molecular weight of 300.85 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S)-5-chloro-1-methyl-4-propan-2-yl-2-(thiophen-2-ylmethoxy)-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 172571509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).