methyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate

C22H32O4S2 — CID 102483787

IUPACmethyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate
SMILESCOC(=O)C[C@H]1CC2(C[C@@H](C(C)(C)COCc3ccccc3)O1)SCCCS2
InChIInChI=1S/C22H32O4S2/c1-21(2,16-25-15-17-8-5-4-6-9-17)19-14-22(27-10-7-11-28-22)13-18(26-19)12-20(23)24-3/h4-6,8-9,18-19H,7,10-16H2,1-3H3/t18-,19-/m0/s1
InChIKeyNEUSMKGEFSKVFO-OALUTQOASA-N
MW424.63 g/mol
LogP4.91
Rot. Bonds7

About methyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate

methyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate (PubChem CID 102483787) has the molecular formula C22H32O4S2 and a molecular weight of 424.63 g/mol. Its IUPAC name is methyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate
PubChem CID102483787
Molecular FormulaC22H32O4S2
Molecular Weight424.63 g/mol
Exact Mass424.17
IUPAC Namemethyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate
SMILESCOC(=O)C[C@H]1CC2(C[C@@H](C(C)(C)COCc3ccccc3)O1)SCCCS2
InChIInChI=1S/C22H32O4S2/c1-21(2,16-25-15-17-8-5-4-6-9-17)19-14-22(27-10-7-11-28-22)13-18(26-19)12-20(23)24-3/h4-6,8-9,18-19H,7,10-16H2,1-3H3/t18-,19-/m0/s1
InChIKeyNEUSMKGEFSKVFO-OALUTQOASA-N
XLogP4.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate with MolForge

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Related Compounds

8-ethyl-10-phenylmethoxy-9-oxa-1,5-dithiaspiro[5.5]undecane
CID 10829854
methyl 2-[5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 72501445
(2S)-2-(2-methyl-1-phenylmethoxypropan-2-yl)oxirane
CID 11020033
tert-butyl-[[(8R,9S,10S,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-yl]oxy]-dimethylsilane
CID 11319886
methyl 2-[3-(phenylmethoxymethyl)cyclobutyl]acetate
CID 59252300
methyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate
CID 46844788
3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one
CID 11817823
(5R)-3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one
CID 102013111
methyl 2-[(2S,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 11145593
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 90874462
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate?
The IUPAC name of methyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate (CID 102483787) is methyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate.
What is the SMILES notation for methyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate?
The canonical SMILES for methyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate is COC(=O)C[C@H]1CC2(C[C@@H](C(C)(C)COCc3ccccc3)O1)SCCCS2.
What is the InChIKey of methyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is NEUSMKGEFSKVFO-OALUTQOASA-N. The full InChI is InChI=1S/C22H32O4S2/c1-21(2,16-25-15-17-8-5-4-6-9-17)19-14-22(27-10-7-11-28-22)13-18(26-19)12-20(23)24-3/h4-6,8-9,18-19H,7,10-16H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of methyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate?
methyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 424.63 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8S,10S)-10-(2-methyl-1-phenylmethoxypropan-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 102483787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).