(1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one

C22H24O5S — CID 102399450

IUPAC(1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one
SMILESCCS[C@H]1O[C@@H]2C(=O)O[C@H]1[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C22H24O5S/c1-2-28-22-20-18(25-14-16-11-7-4-8-12-16)17(19(27-22)21(23)26-20)24-13-15-9-5-3-6-10-15/h3-12,17-20,22H,2,13-14H2,1H3/t17-,18-,19-,20-,22+/m0/s1
InChIKeyAVVNEGDUQRCLMT-SPNOPHAYSA-N
MW400.50 g/mol
LogP3.56
Rot. Bonds8

About (1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one

(1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one (PubChem CID 102399450) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is (1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one
PubChem CID102399450
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Name(1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one
SMILESCCS[C@H]1O[C@@H]2C(=O)O[C@H]1[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C22H24O5S/c1-2-28-22-20-18(25-14-16-11-7-4-8-12-16)17(19(27-22)21(23)26-20)24-13-15-9-5-3-6-10-15/h3-12,17-20,22H,2,13-14H2,1H3/t17-,18-,19-,20-,22+/m0/s1
InChIKeyAVVNEGDUQRCLMT-SPNOPHAYSA-N
XLogP3.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-methyl-3,5-bis(phenylmethoxy)oxan-4-amine
CID 24827705
(3R,4S,5S,6R)-2-ethylsulfanyl-N,N,6-trimethyl-3,5-bis(phenylmethoxy)oxan-4-amine
CID 67153035
(2S,3R,4R,5S,6S)-2-ethylsulfanyl-3-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxane
CID 101480240
(1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one
CID 122395977
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11050171
(2S,3R,4R,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67062933
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 10322670
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 102071523
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 10789545
(4aR,6R,7S,8R,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101141629

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one?
The IUPAC name of (1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one (CID 102399450) is (1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one is CCS[C@H]1O[C@@H]2C(=O)O[C@H]1[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of (1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one?
The InChIKey is AVVNEGDUQRCLMT-SPNOPHAYSA-N. The full InChI is InChI=1S/C22H24O5S/c1-2-28-22-20-18(25-14-16-11-7-4-8-12-16)17(19(27-22)21(23)26-20)24-13-15-9-5-3-6-10-15/h3-12,17-20,22H,2,13-14H2,1H3/t17-,18-,19-,20-,22+/m0/s1.
What are the key properties of (1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one?
(1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one has a molecular weight of 400.50 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,7S,8S)-6-ethylsulfanyl-7,8-bis(phenylmethoxy)-2,5-dioxabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 102399450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).