(1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane

C21H23ClO2S — CID 10022317

IUPAC(1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane
SMILESC[C@]1(OCc2ccccc2)CC[C@@H]2O[C@H]1[C@@H](Sc1ccccc1)[C@@H]2Cl
InChIInChI=1S/C21H23ClO2S/c1-21(23-14-15-8-4-2-5-9-15)13-12-17-18(22)19(20(21)24-17)25-16-10-6-3-7-11-16/h2-11,17-20H,12-14H2,1H3/t17-,18+,19-,20-,21-/m0/s1
InChIKeySOYISESKRJMFBK-SSTJLMRISA-N
MW374.93 g/mol
LogP5.29
Rot. Bonds5

About (1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane

(1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane (PubChem CID 10022317) has the molecular formula C21H23ClO2S and a molecular weight of 374.93 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane
PubChem CID10022317
Molecular FormulaC21H23ClO2S
Molecular Weight374.93 g/mol
Exact Mass374.11
IUPAC Name(1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane
SMILESC[C@]1(OCc2ccccc2)CC[C@@H]2O[C@H]1[C@@H](Sc1ccccc1)[C@@H]2Cl
InChIInChI=1S/C21H23ClO2S/c1-21(23-14-15-8-4-2-5-9-15)13-12-17-18(22)19(20(21)24-17)25-16-10-6-3-7-11-16/h2-11,17-20H,12-14H2,1H3/t17-,18+,19-,20-,21-/m0/s1
InChIKeySOYISESKRJMFBK-SSTJLMRISA-N
XLogP5.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.93
LogP ≤ 55.29
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,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane
CID 10021462
(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane
CID 10430321
(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
(1S,2S,5R,6R)-1-phenylmethoxy-9,10-dioxatricyclo[4.2.1.12,5]decane
CID 11413921
(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
(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
(1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol
CID 164781534
(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
(2,2,6,6-tetramethylcyclohexyl)oxymethylbenzene
CID 121352123
1-methyl-2-phenylmethoxyspiro[2.5]octan-2-ol
CID 134987886

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane (CID 10022317) is (1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane is C[C@]1(OCc2ccccc2)CC[C@@H]2O[C@H]1[C@@H](Sc1ccccc1)[C@@H]2Cl.
What is the InChIKey of (1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane?
The InChIKey is SOYISESKRJMFBK-SSTJLMRISA-N. The full InChI is InChI=1S/C21H23ClO2S/c1-21(23-14-15-8-4-2-5-9-15)13-12-17-18(22)19(20(21)24-17)25-16-10-6-3-7-11-16/h2-11,17-20H,12-14H2,1H3/t17-,18+,19-,20-,21-/m0/s1.
What are the key properties of (1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane?
(1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane has a molecular weight of 374.93 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane is sourced from PubChem (CID 10022317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).