(1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane

C20H21ClO2S — CID 10021462

IUPAC(1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane
SMILESC[C@]1(OCc2ccccc2)C[C@@H]2O[C@H]1[C@H](Cl)[C@H]2Sc1ccccc1
InChIInChI=1S/C20H21ClO2S/c1-20(22-13-14-8-4-2-5-9-14)12-16-18(17(21)19(20)23-16)24-15-10-6-3-7-11-15/h2-11,16-19H,12-13H2,1H3/t16-,17+,18-,19-,20-/m0/s1
InChIKeyBGFNBRLLAFRNSG-WPVAHCMFSA-N
MW360.91 g/mol
LogP4.90
Rot. Bonds5

About (1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane

(1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 10021462) has the molecular formula C20H21ClO2S and a molecular weight of 360.91 g/mol. Its IUPAC name is (1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane
PubChem CID10021462
Molecular FormulaC20H21ClO2S
Molecular Weight360.91 g/mol
Exact Mass360.10
IUPAC Name(1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane
SMILESC[C@]1(OCc2ccccc2)C[C@@H]2O[C@H]1[C@H](Cl)[C@H]2Sc1ccccc1
InChIInChI=1S/C20H21ClO2S/c1-20(22-13-14-8-4-2-5-9-14)12-16-18(17(21)19(20)23-16)24-15-10-6-3-7-11-15/h2-11,16-19H,12-13H2,1H3/t16-,17+,18-,19-,20-/m0/s1
InChIKeyBGFNBRLLAFRNSG-WPVAHCMFSA-N
XLogP4.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5S,6S,7S)-7-chloro-2-methyl-2-phenylmethoxy-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane
CID 10362085
(1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane
CID 10022317
(2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane
CID 11316480
[(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
CID 10381563
(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 10005883
(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane
CID 10430321
(1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane
CID 98391257
(4aR,6S,7S,8S,8aR)-2-phenyl-8-phenylmethoxy-6,7-bis(phenylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102161523
(1S,2S,5R,6R)-1-phenylmethoxy-9,10-dioxatricyclo[4.2.1.12,5]decane
CID 11413921
[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 11318721
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane (CID 10021462) is (1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane is C[C@]1(OCc2ccccc2)C[C@@H]2O[C@H]1[C@H](Cl)[C@H]2Sc1ccccc1.
What is the InChIKey of (1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is BGFNBRLLAFRNSG-WPVAHCMFSA-N. The full InChI is InChI=1S/C20H21ClO2S/c1-20(22-13-14-8-4-2-5-9-14)12-16-18(17(21)19(20)23-16)24-15-10-6-3-7-11-15/h2-11,16-19H,12-13H2,1H3/t16-,17+,18-,19-,20-/m0/s1.
What are the key properties of (1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane?
(1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 360.91 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 10021462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).