(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

C32H50O7S4 — CID 10508690

IUPAC(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
SMILESCOCO[C@@H](C[C@@H](C)C1(C)SCCS1)C[C@H]1O[C@@H](c2ccc(OC)cc2)O[C@@H]([C@H](C)C[C@@H]2COC(C)(C)O2)C12SCCS2
InChIInChI=1S/C32H50O7S4/c1-21(16-26-19-36-30(3,4)39-26)28-32(42-14-15-43-32)27(37-29(38-28)23-8-10-24(34-7)11-9-23)18-25(35-20-33-6)17-22(2)31(5)40-12-13-41-31/h8-11,21-22,25-29H,12-20H2,1-7H3/t21-,22-,25+,26-,27-,28+,29-/m1/s1
InChIKeyKSDLFHCWJSBYQY-KSZKLSRVSA-N
MW675.01 g/mol
LogP7.43
Rot. Bonds13

About (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

(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 (PubChem CID 10508690) has the molecular formula C32H50O7S4 and a molecular weight of 675.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10508690
Molecular FormulaC32H50O7S4
Molecular Weight675.01 g/mol
Exact Mass674.24
IUPAC Name(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
SMILESCOCO[C@@H](C[C@@H](C)C1(C)SCCS1)C[C@H]1O[C@@H](c2ccc(OC)cc2)O[C@@H]([C@H](C)C[C@@H]2COC(C)(C)O2)C12SCCS2
InChIInChI=1S/C32H50O7S4/c1-21(16-26-19-36-30(3,4)39-26)28-32(42-14-15-43-32)27(37-29(38-28)23-8-10-24(34-7)11-9-23)18-25(35-20-33-6)17-22(2)31(5)40-12-13-41-31/h8-11,21-22,25-29H,12-20H2,1-7H3/t21-,22-,25+,26-,27-,28+,29-/m1/s1
InChIKeyKSDLFHCWJSBYQY-KSZKLSRVSA-N
XLogP7.43
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.01
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane
CID 11169848
(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
(4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane
CID 11475447
[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethylnon-3-en-5-yl]oxy-tri(propan-2-yl)silane
CID 11767782
(3S)-3-[2-[(2S,3S)-3-(ethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-phenylmethoxypentyl]-1,3-dithian-2-yl]butanal
CID 46702201
(3aS,4R,6S,7R,7aS)-7-[(4-methoxyphenyl)methoxy]-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101933705
(6S,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
CID 134834986
(6S,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
CID 134835103
(6R,15R)-15-(4-hydroxy-3-methyl-2-methylidenebutyl)-4-[(4-methoxyphenyl)methoxymethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
CID 134835104
triethyl-[(2R)-1-[2-[2-[[(4R,6R)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]prop-2-enyl]-1,3-dithian-2-yl]-4-methylidenehexan-2-yl]oxysilane
CID 134878856
(5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane
CID 134905674
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCO[C@@H](C[C@@H](C)C1(C)SCCS1)C[C@H]1O[C@@H](c2ccc(OC)cc2)O[C@@H]([C@H](C)C[C@@H]2COC(C)(C)O2)C12SCCS2.
What is the InChIKey of (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?
The InChIKey is KSDLFHCWJSBYQY-KSZKLSRVSA-N. The full InChI is InChI=1S/C32H50O7S4/c1-21(16-26-19-36-30(3,4)39-26)28-32(42-14-15-43-32)27(37-29(38-28)23-8-10-24(34-7)11-9-23)18-25(35-20-33-6)17-22(2)31(5)40-12-13-41-31/h8-11,21-22,25-29H,12-20H2,1-7H3/t21-,22-,25+,26-,27-,28+,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 675.01 g/mol, XLogP of 7.43, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10508690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).