(2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol

C26H38O5S2 — CID 134936866

IUPAC(2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol
SMILESC=C(CC)C[C@@H]1CC2(C[C@]3(C[C@@H](COCc4ccc(OC)cc4)C[C@H](O)O3)O1)SCCCS2
InChIInChI=1S/C26H38O5S2/c1-4-19(2)12-23-15-26(32-10-5-11-33-26)18-25(30-23)14-21(13-24(27)31-25)17-29-16-20-6-8-22(28-3)9-7-20/h6-9,21,23-24,27H,2,4-5,10-18H2,1,3H3/t21-,23+,24+,25+/m0/s1
InChIKeyOMEPBDJPNUDHDG-KVZCNWPJSA-N
MW494.72 g/mol
LogP5.75
Rot. Bonds8

About (2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol

(2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol (PubChem CID 134936866) has the molecular formula C26H38O5S2 and a molecular weight of 494.72 g/mol. Its IUPAC name is (2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol.

Molecular Properties

Compound Name(2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol
PubChem CID134936866
Molecular FormulaC26H38O5S2
Molecular Weight494.72 g/mol
Exact Mass494.22
IUPAC Name(2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol
SMILESC=C(CC)C[C@@H]1CC2(C[C@]3(C[C@@H](COCc4ccc(OC)cc4)C[C@H](O)O3)O1)SCCCS2
InChIInChI=1S/C26H38O5S2/c1-4-19(2)12-23-15-26(32-10-5-11-33-26)18-25(30-23)14-21(13-24(27)31-25)17-29-16-20-6-8-22(28-3)9-7-20/h6-9,21,23-24,27H,2,4-5,10-18H2,1,3H3/t21-,23+,24+,25+/m0/s1
InChIKeyOMEPBDJPNUDHDG-KVZCNWPJSA-N
XLogP5.75
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol with MolForge

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Related Compounds

(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
5-[(2S)-5-[(E)-but-2-enoxy]thian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane
CID 60068709
2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-[(E)-pent-3-enyl]oxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane
CID 60068720
2-(4-ethoxy-2,3-difluorophenyl)-5-[5-[(2S)-5-pent-3-enyloxan-2-yl]-1,3-dithian-2-yl]-1,3-dioxane
CID 91092890
5-[(2S)-5-but-2-enoxythian-2-yl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1,3-dioxane
CID 91460180
2-[4-(2-Methyl-1,3-dithian-2-yl)phenoxy]oxane
CID 10267421
(6S,8R,10R)-6-[(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-10-[(2S,4R)-2-(methoxymethoxy)-4-(2-methyl-1,3-dithiolan-2-yl)pentyl]-8-(4-methoxyphenyl)-7,9-dioxa-1,4-dithiaspiro[4.5]decane
CID 10508690
(E,2S,3S,4R,5R,6S,7R,10S)-10-(1,3-dithian-2-yl)-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol
CID 11457101
(2R,3S,4E,6S,7Z)-2-[(4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6-dimethylnona-4,7-diene-1,3-diol
CID 11463445
(4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane
CID 11475447
4-[2-(4-Methoxyphenyl)-1,3-dithian-2-yl]oxolan-2-ol
CID 12290193
(E,2S,3S,4R,5R,6S,7R,10S)-10-[2-[(2S,3R)-3-[(4S,5S)-5-[(1S,2E,4S,5Z)-2,4-dimethyl-1-(2-trimethylsilylethoxymethoxy)hepta-2,5-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-hydroxybutyl]-1,3-dithian-2-yl]-3-methoxy-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-2-(2-trimethylsilylethoxymethoxy)-7-tri(propan-2-yl)silyloxyundec-8-en-1-ol
CID 23629187

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol?
The IUPAC name of (2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol (CID 134936866) is (2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol.
What is the SMILES notation for (2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol?
The canonical SMILES for (2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol is C=C(CC)C[C@@H]1CC2(C[C@]3(C[C@@H](COCc4ccc(OC)cc4)C[C@H](O)O3)O1)SCCCS2.
What is the InChIKey of (2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol?
The InChIKey is OMEPBDJPNUDHDG-KVZCNWPJSA-N. The full InChI is InChI=1S/C26H38O5S2/c1-4-19(2)12-23-15-26(32-10-5-11-33-26)18-25(30-23)14-21(13-24(27)31-25)17-29-16-20-6-8-22(28-3)9-7-20/h6-9,21,23-24,27H,2,4-5,10-18H2,1,3H3/t21-,23+,24+,25+/m0/s1.
What are the key properties of (2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol?
(2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol has a molecular weight of 494.72 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R,15R)-2-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-ol is sourced from PubChem (CID 134936866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).