(4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane

C21H32O4S2 — CID 11475447

IUPAC(4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane
SMILESCOc1ccc(COCC[C@H]2C[C@@H](CC3SCCCS3)OC(C)(C)O2)cc1
InChIInChI=1S/C21H32O4S2/c1-21(2)24-18(13-19(25-21)14-20-26-11-4-12-27-20)9-10-23-15-16-5-7-17(22-3)8-6-16/h5-8,18-20H,4,9-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyXJUWBLUURJPISJ-OALUTQOASA-N
MW412.62 g/mol
LogP5.10
Rot. Bonds8

About (4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane

(4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane (PubChem CID 11475447) has the molecular formula C21H32O4S2 and a molecular weight of 412.62 g/mol. Its IUPAC name is (4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane
PubChem CID11475447
Molecular FormulaC21H32O4S2
Molecular Weight412.62 g/mol
Exact Mass412.17
IUPAC Name(4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane
SMILESCOc1ccc(COCC[C@H]2C[C@@H](CC3SCCCS3)OC(C)(C)O2)cc1
InChIInChI=1S/C21H32O4S2/c1-21(2)24-18(13-19(25-21)14-20-26-11-4-12-27-20)9-10-23-15-16-5-7-17(22-3)8-6-16/h5-8,18-20H,4,9-15H2,1-3H3/t18-,19-/m0/s1
InChIKeyXJUWBLUURJPISJ-OALUTQOASA-N
XLogP5.10
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[3-[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene
CID 44580525
1-methoxy-4-[3-[(Z)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylpropoxymethyl]benzene
CID 44580526
2-(4-Phenylmethoxyphenyl)-1,3-dithiane
CID 11130456
(2R,3S,4S)-4-fluoro-3-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]thiolane
CID 101846296
(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
(2S,4S,6S)-6-ethenyl-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3,3-dimethyloxane
CID 11974076
(2R,3S,4R)-3,4-Bis((4-methoxybenzyl)oxy)-2-(((4-methoxybenzyl)oxy)methyl)tetrahydrothiophene
CID 11179770
2-Methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane
CID 19989508
2-[4-[(4-Methoxyphenyl)methoxy]phenyl]-1,3-dithiolane
CID 19989602
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
[(1R)-1-[(4R)-2-(4-methoxyphenyl)-5-(1-methylsulfanylethoxy)-1,3-dioxan-4-yl]ethyl] trifluoromethanesulfonate
CID 89365877

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane?
The IUPAC name of (4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane (CID 11475447) is (4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for (4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for (4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane is COc1ccc(COCC[C@H]2C[C@@H](CC3SCCCS3)OC(C)(C)O2)cc1.
What is the InChIKey of (4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane?
The InChIKey is XJUWBLUURJPISJ-OALUTQOASA-N. The full InChI is InChI=1S/C21H32O4S2/c1-21(2)24-18(13-19(25-21)14-20-26-11-4-12-27-20)9-10-23-15-16-5-7-17(22-3)8-6-16/h5-8,18-20H,4,9-15H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane?
(4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane has a molecular weight of 412.62 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(1,3-dithian-2-ylmethyl)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 11475447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).