[(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate

C60H74O10S2 — CID 11274688

IUPAC[(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate
SMILESCOCO[C@@H]1[C@@H](C)[C@H](C)[C@@]2(CCCO2)O[C@H]1[C@@H](OCc1ccccc1)[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)O[C@@H]1CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C60H74O10S2/c1-42-34-51(64-38-47-24-13-7-14-25-47)54(40-63-37-46-22-11-6-12-23-46)68-53(36-55(71-49-28-17-9-18-29-49)72-50-30-19-10-20-31-50)52(35-42)69-59(61)44(3)57(65-39-48-26-15-8-16-27-48)58-56(66-41-62-5)43(2)45(4)60(70-58)32-21-33-67-60/h6-20,22-31,42-45,51-58H,21,32-41H2,1-5H3/t42-,43-,44-,45-,51+,52-,53+,54-,56+,57-,58+,60+/m0/s1
InChIKeyZQTGEMJXMISYTC-YCDWEJNHSA-N
MW1019.38 g/mol
LogP12.57
Rot. Bonds23

About [(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate

[(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate (PubChem CID 11274688) has the molecular formula C60H74O10S2 and a molecular weight of 1019.38 g/mol. Its IUPAC name is [(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate.

Molecular Properties

Compound Name[(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate
PubChem CID11274688
Molecular FormulaC60H74O10S2
Molecular Weight1019.38 g/mol
Exact Mass1018.47
IUPAC Name[(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate
SMILESCOCO[C@@H]1[C@@H](C)[C@H](C)[C@@]2(CCCO2)O[C@H]1[C@@H](OCc1ccccc1)[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)O[C@@H]1CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C60H74O10S2/c1-42-34-51(64-38-47-24-13-7-14-25-47)54(40-63-37-46-22-11-6-12-23-46)68-53(36-55(71-49-28-17-9-18-29-49)72-50-30-19-10-20-31-50)52(35-42)69-59(61)44(3)57(65-39-48-26-15-8-16-27-48)58-56(66-41-62-5)43(2)45(4)60(70-58)32-21-33-67-60/h6-20,22-31,42-45,51-58H,21,32-41H2,1-5H3/t42-,43-,44-,45-,51+,52-,53+,54-,56+,57-,58+,60+/m0/s1
InChIKeyZQTGEMJXMISYTC-YCDWEJNHSA-N
XLogP12.57
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.38
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate with MolForge

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Launch Full Analysis

Related Compounds

O-[(1S,5S)-1-[(2R,3R,5R,6aR,7S,10R,10aR)-5-methoxy-8-oxo-2,3-diphenyl-10-phenylsulfanyl-3,5,6,6a,7,9,10,10a-octahydro-2H-benzo[e][1,4]dioxocin-7-yl]-5-[tert-butyl(diphenyl)silyl]oxyhexyl] methylsulfanylmethanethioate
CID 24755232
methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 58676485
methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 90874462
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one;(2R,3R,4S,5R,6R)-6-ethyl-5-methyl-2-(2-phenyl-1,3-dithian-2-yl)-3,4-bis(phenylmethoxy)oxan-2-ol
CID 123376776
[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 157352922
methyl 2-[(3R,4R,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 159696131
[(2S,3R,4S,5S,6R)-6-acetyloxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate;(2R,3S,4S,5R,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)-2-phenylsulfanyloxepane;methane
CID 161547482
methyl 2-methyl-2-[(2S,3S,4S,5R,6R)-3-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
CID 10054916
[(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate
CID 10629085
[(2R,3R,4R,5R)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate
CID 10795358
methyl (2S,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate
CID 10918833
methyl (2R,4S,5R,6R)-6-[(1R,2R)-1,2-bis(phenylmethoxy)-3-trityloxypropyl]-4,5-bis(phenylmethoxy)-2-phenylsulfanyloxane-2-carboxylate
CID 11083587

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate?
The IUPAC name of [(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate (CID 11274688) is [(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate.
What is the SMILES notation for [(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate?
The canonical SMILES for [(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate is COCO[C@@H]1[C@@H](C)[C@H](C)[C@@]2(CCCO2)O[C@H]1[C@@H](OCc1ccccc1)[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)O[C@@H]1CC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of [(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate?
The InChIKey is ZQTGEMJXMISYTC-YCDWEJNHSA-N. The full InChI is InChI=1S/C60H74O10S2/c1-42-34-51(64-38-47-24-13-7-14-25-47)54(40-63-37-46-22-11-6-12-23-46)68-53(36-55(71-49-28-17-9-18-29-49)72-50-30-19-10-20-31-50)52(35-42)69-59(61)44(3)57(65-39-48-26-15-8-16-27-48)58-56(66-41-62-5)43(2)45(4)60(70-58)32-21-33-67-60/h6-20,22-31,42-45,51-58H,21,32-41H2,1-5H3/t42-,43-,44-,45-,51+,52-,53+,54-,56+,57-,58+,60+/m0/s1.
What are the key properties of [(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate?
[(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate has a molecular weight of 1019.38 g/mol, XLogP of 12.57, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S,7R,8S)-2-[2,2-bis(phenylsulfanyl)ethyl]-5-methyl-7-phenylmethoxy-8-(phenylmethoxymethyl)oxocan-3-yl] (2S,3S)-3-[(5R,7S,8R,9S,10S)-8-(methoxymethoxy)-9,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-phenylmethoxypropanoate is sourced from PubChem (CID 11274688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).