[(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol

C21H30O4S2 — CID 11690076

IUPAC[(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol
SMILESOC[C@@H]1CCC[C@]2(CC3(C[C@@H](COCc4ccccc4)O2)SCCCS3)O1
InChIInChI=1S/C21H30O4S2/c22-13-18-8-4-9-20(24-18)16-21(26-10-5-11-27-21)12-19(25-20)15-23-14-17-6-2-1-3-7-17/h1-3,6-7,18-19,22H,4-5,8-16H2/t18-,19-,20-/m0/s1
InChIKeyOAJMJDJGQSYHBV-UFYCRDLUSA-N
MW410.60 g/mol
LogP4.21
Rot. Bonds5

About [(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol

[(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol (PubChem CID 11690076) has the molecular formula C21H30O4S2 and a molecular weight of 410.60 g/mol. Its IUPAC name is [(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol.

Molecular Properties

Compound Name[(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol
PubChem CID11690076
Molecular FormulaC21H30O4S2
Molecular Weight410.60 g/mol
Exact Mass410.16
IUPAC Name[(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol
SMILESOC[C@@H]1CCC[C@]2(CC3(C[C@@H](COCc4ccccc4)O2)SCCCS3)O1
InChIInChI=1S/C21H30O4S2/c22-13-18-8-4-9-20(24-18)16-21(26-10-5-11-27-21)12-19(25-20)15-23-14-17-6-2-1-3-7-17/h1-3,6-7,18-19,22H,4-5,8-16H2/t18-,19-,20-/m0/s1
InChIKeyOAJMJDJGQSYHBV-UFYCRDLUSA-N
XLogP4.21
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 25178781
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588353
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5R,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101442
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101443
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-ethoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588382
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 86342872
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-phenylmethoxy-2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxane-3,4,5-triol
CID 163190144
2-[2-Benzyloxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
CID 455955
(2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
CID 11386381
(3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol
CID 134927398
[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 6610885
(2R,3R,4S,5R,6R)-2-[bis(methylsulfanyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 11490684

Frequently Asked Questions

What is the IUPAC name of [(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol?
The IUPAC name of [(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol (CID 11690076) is [(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol.
What is the SMILES notation for [(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol?
The canonical SMILES for [(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol is OC[C@@H]1CCC[C@]2(CC3(C[C@@H](COCc4ccccc4)O2)SCCCS3)O1.
What is the InChIKey of [(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol?
The InChIKey is OAJMJDJGQSYHBV-UFYCRDLUSA-N. The full InChI is InChI=1S/C21H30O4S2/c22-13-18-8-4-9-20(24-18)16-21(26-10-5-11-27-21)12-19(25-20)15-23-14-17-6-2-1-3-7-17/h1-3,6-7,18-19,22H,4-5,8-16H2/t18-,19-,20-/m0/s1.
What are the key properties of [(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol?
[(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol has a molecular weight of 410.60 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S,15S)-15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methanol is sourced from PubChem (CID 11690076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).