(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane

C22H26O4S — CID 10430321

IUPAC(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane
SMILES[2H][C@]1(S(=O)(=O)c2ccccc2)[C@@H](C)[C@@H]2CC[C@](C)(OCc3ccccc3)[C@H]1O2
InChIInChI=1S/C22H26O4S/c1-16-19-13-14-22(2,25-15-17-9-5-3-6-10-17)21(26-19)20(16)27(23,24)18-11-7-4-8-12-18/h3-12,16,19-21H,13-15H2,1-2H3/t16-,19-,20-,21-,22-/m0/s1/i20D
InChIKeyYLEVJTHCJFZFPC-XZRCWVHISA-N
MW387.52 g/mol
LogP4.00
Rot. Bonds5

About (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane

(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane (PubChem CID 10430321) has the molecular formula C22H26O4S and a molecular weight of 387.52 g/mol. Its IUPAC name is (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane
PubChem CID10430321
Molecular FormulaC22H26O4S
Molecular Weight387.52 g/mol
Exact Mass387.16
IUPAC Name(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane
SMILES[2H][C@]1(S(=O)(=O)c2ccccc2)[C@@H](C)[C@@H]2CC[C@](C)(OCc3ccccc3)[C@H]1O2
InChIInChI=1S/C22H26O4S/c1-16-19-13-14-22(2,25-15-17-9-5-3-6-10-17)21(26-19)20(16)27(23,24)18-11-7-4-8-12-18/h3-12,16,19-21H,13-15H2,1-2H3/t16-,19-,20-,21-,22-/m0/s1/i20D
InChIKeyYLEVJTHCJFZFPC-XZRCWVHISA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane
CID 10022317
(1R,2S,5S,6S,7S)-7-chloro-2-methyl-2-phenylmethoxy-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane
CID 10362085
(2S,3R,4S,5R,6R)-2-(benzenesulfonyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 102061085
(1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane
CID 10021462
(1R,2R,5R,6R,8R,9S,10S,13R,14R)-5-(benzenesulfonyl)-10-(methoxymethyl)-2,6-dimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,6.09,14]hexadecane
CID 11488391
(1S,2S,5R,6R)-1-phenylmethoxy-9,10-dioxatricyclo[4.2.1.12,5]decane
CID 11413921
1-methyl-2-phenylmethoxyspiro[2.5]octan-2-ol
CID 134987886
(1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane]
CID 11408693
methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 98389801
5-methoxy-2-phenylmethoxyoxolane-2-carbaldehyde
CID 172728928
[(1R,2R)-2-methoxy-2-methylcyclopentyl]oxymethylbenzene
CID 101022105
(2S,3R,4R)-2,4-dimethyl-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane
CID 11316480

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane (CID 10430321) is (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane is [2H][C@]1(S(=O)(=O)c2ccccc2)[C@@H](C)[C@@H]2CC[C@](C)(OCc3ccccc3)[C@H]1O2.
What is the InChIKey of (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane?
The InChIKey is YLEVJTHCJFZFPC-XZRCWVHISA-N. The full InChI is InChI=1S/C22H26O4S/c1-16-19-13-14-22(2,25-15-17-9-5-3-6-10-17)21(26-19)20(16)27(23,24)18-11-7-4-8-12-18/h3-12,16,19-21H,13-15H2,1-2H3/t16-,19-,20-,21-,22-/m0/s1/i20D.
What are the key properties of (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane?
(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane has a molecular weight of 387.52 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-7-deuterio-2,6-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane is sourced from PubChem (CID 10430321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).