benzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate

C31H40O7S — CID 164817768

IUPACbenzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate
SMILESCCS[C@@H]1O[C@H]2COC(c3ccccc3)O[C@@H]2C(O[C@@H](CC2CCCCC2)C(=O)OCc2ccccc2)C1O
InChIInChI=1S/C31H40O7S/c1-2-39-31-26(32)28(27-25(37-31)20-35-30(38-27)23-16-10-5-11-17-23)36-24(18-21-12-6-3-7-13-21)29(33)34-19-22-14-8-4-9-15-22/h4-5,8-11,14-17,21,24-28,30-32H,2-3,6-7,12-13,18-20H2,1H3/t24-,25-,26?,27-,28?,30?,31-/m0/s1
InChIKeyZFSBDHQPPVFLDG-MBFXNBJISA-N
MW556.72 g/mol
LogP5.41
Rot. Bonds10

About benzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate

benzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate (PubChem CID 164817768) has the molecular formula C31H40O7S and a molecular weight of 556.72 g/mol. Its IUPAC name is benzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate
PubChem CID164817768
Molecular FormulaC31H40O7S
Molecular Weight556.72 g/mol
Exact Mass556.25
IUPAC Namebenzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate
SMILESCCS[C@@H]1O[C@H]2COC(c3ccccc3)O[C@@H]2C(O[C@@H](CC2CCCCC2)C(=O)OCc2ccccc2)C1O
InChIInChI=1S/C31H40O7S/c1-2-39-31-26(32)28(27-25(37-31)20-35-30(38-27)23-16-10-5-11-17-23)36-24(18-21-12-6-3-7-13-21)29(33)34-19-22-14-8-4-9-15-22/h4-5,8-11,14-17,21,24-28,30-32H,2-3,6-7,12-13,18-20H2,1H3/t24-,25-,26?,27-,28?,30?,31-/m0/s1
InChIKeyZFSBDHQPPVFLDG-MBFXNBJISA-N
XLogP5.41
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.72
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate with MolForge

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Related Compounds

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CID 44312485
ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate
CID 73355243
7-Benzyloxy-6-benzyloxymethyl-8-hydroxy-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312564
[(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate
CID 10576251
(6-Ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 72773025
[(6R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 126713895
methyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2S,3R,4S,5S,6S)-6-[fluoro(hydroxy)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
CID 22872945
methyl 9-[[(4aR,6S,7R,8S,8aS)-7-[(2R,3R,4S,5R,6R)-6-(fluorooxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
CID 70133412
1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone
CID 10391614
[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-(dicyclohexylmethylsulfanyl)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 10677517
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-5-benzoyloxy-6-(dicyclohexylmethylsulfanyl)-3-hydroxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 10820373
Ethyl 3-O-benzyl-4,6-O-benzylidene-1-thio-beta-D-galactopyranoside
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate (CID 164817768) is benzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate is CCS[C@@H]1O[C@H]2COC(c3ccccc3)O[C@@H]2C(O[C@@H](CC2CCCCC2)C(=O)OCc2ccccc2)C1O.
What is the InChIKey of benzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate?
The InChIKey is ZFSBDHQPPVFLDG-MBFXNBJISA-N. The full InChI is InChI=1S/C31H40O7S/c1-2-39-31-26(32)28(27-25(37-31)20-35-30(38-27)23-16-10-5-11-17-23)36-24(18-21-12-6-3-7-13-21)29(33)34-19-22-14-8-4-9-15-22/h4-5,8-11,14-17,21,24-28,30-32H,2-3,6-7,12-13,18-20H2,1H3/t24-,25-,26?,27-,28?,30?,31-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate?
benzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate has a molecular weight of 556.72 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate is sourced from PubChem (CID 164817768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).