ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate

C23H34O6S — CID 135000565

IUPACethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate
SMILESCCOC(=O)C([C@H](OC1CCC[C@H](C)O1)C1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H34O6S/c1-3-27-23(24)22(30(25,26)19-14-8-5-9-15-19)21(18-12-6-4-7-13-18)29-20-16-10-11-17(2)28-20/h5,8-9,14-15,17-18,20-22H,3-4,6-7,10-13,16H2,1-2H3/t17-,20?,21+,22?/m0/s1
InChIKeyPWVQZNSUTGSCGN-MPWLDHFDSA-N
MW438.59 g/mol
LogP4.27
Rot. Bonds8

About ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate

ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate (PubChem CID 135000565) has the molecular formula C23H34O6S and a molecular weight of 438.59 g/mol. Its IUPAC name is ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate
PubChem CID135000565
Molecular FormulaC23H34O6S
Molecular Weight438.59 g/mol
Exact Mass438.21
IUPAC Nameethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate
SMILESCCOC(=O)C([C@H](OC1CCC[C@H](C)O1)C1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H34O6S/c1-3-27-23(24)22(30(25,26)19-14-8-5-9-15-19)21(18-12-6-4-7-13-18)29-20-16-10-11-17(2)28-20/h5,8-9,14-15,17-18,20-22H,3-4,6-7,10-13,16H2,1-2H3/t17-,20?,21+,22?/m0/s1
InChIKeyPWVQZNSUTGSCGN-MPWLDHFDSA-N
XLogP4.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate with MolForge

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Launch Full Analysis

Related Compounds

13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
(3S)-5-[(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpentan-2-one
CID 11730291
ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(2R,6S)-6-methyloxan-2-yl]oxypentanoate
CID 134970832
tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate
CID 134990495
ethyl (3R)-2-(benzenesulfonyl)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxypentanoate
CID 134999995
2-[(4S,5R,6S)-6-(benzenesulfonylmethyl)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl acetate
CID 10915638
methyl 2-[(2S,4S,6R)-6-(benzenesulfonyl)-4-methoxyoxan-2-yl]acetate
CID 15939229
Tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate
CID 14852579
Ethyl 2-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxohexanoate
CID 17998318
3-Hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)docosa-13,14-dienoic acid
CID 19794781
2-[4-[3-(Oxan-2-yloxy)propyl]phenyl]sulfanylethyl 3-oxohexanoate
CID 20129410

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate?
The IUPAC name of ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate (CID 135000565) is ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate.
What is the SMILES notation for ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate?
The canonical SMILES for ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate is CCOC(=O)C([C@H](OC1CCC[C@H](C)O1)C1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate?
The InChIKey is PWVQZNSUTGSCGN-MPWLDHFDSA-N. The full InChI is InChI=1S/C23H34O6S/c1-3-27-23(24)22(30(25,26)19-14-8-5-9-15-19)21(18-12-6-4-7-13-18)29-20-16-10-11-17(2)28-20/h5,8-9,14-15,17-18,20-22H,3-4,6-7,10-13,16H2,1-2H3/t17-,20?,21+,22?/m0/s1.
What are the key properties of ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate?
ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate has a molecular weight of 438.59 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-(benzenesulfonyl)-3-cyclohexyl-3-[(6S)-6-methyloxan-2-yl]oxypropanoate is sourced from PubChem (CID 135000565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).