(5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane

C24H38O4S2 — CID 134905674

IUPAC(5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane
SMILESCOc1ccc(O[C@H](CC2SCCCS2)[C@@H](C)CC[C@@H]2OC(C)(C)OC2(C)C)cc1
InChIInChI=1S/C24H38O4S2/c1-17(8-13-21-23(2,3)28-24(4,5)27-21)20(16-22-29-14-7-15-30-22)26-19-11-9-18(25-6)10-12-19/h9-12,17,20-22H,7-8,13-16H2,1-6H3/t17-,20+,21-/m0/s1
InChIKeyJWGBSAPIIPPRGZ-WMQCIHAUSA-N
MW454.70 g/mol
LogP6.38
Rot. Bonds9

About (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane

(5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane (PubChem CID 134905674) has the molecular formula C24H38O4S2 and a molecular weight of 454.70 g/mol. Its IUPAC name is (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane.

Molecular Properties

Compound Name(5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane
PubChem CID134905674
Molecular FormulaC24H38O4S2
Molecular Weight454.70 g/mol
Exact Mass454.22
IUPAC Name(5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane
SMILESCOc1ccc(O[C@H](CC2SCCCS2)[C@@H](C)CC[C@@H]2OC(C)(C)OC2(C)C)cc1
InChIInChI=1S/C24H38O4S2/c1-17(8-13-21-23(2,3)28-24(4,5)27-21)20(16-22-29-14-7-15-30-22)26-19-11-9-18(25-6)10-12-19/h9-12,17,20-22H,7-8,13-16H2,1-6H3/t17-,20+,21-/m0/s1
InChIKeyJWGBSAPIIPPRGZ-WMQCIHAUSA-N
XLogP6.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,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
(2S,3S)-2-(4-methoxyphenoxy)-3-methyl-5-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]pentan-1-ol
CID 135050471
(5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane
CID 135083461
(4R)-4-[(1S)-3,3-bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane
CID 23246076
(3R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-[(3R)-3-[(4-methoxyphenyl)methyl]-2,3-dihydrothiophen-5-yl]oxane
CID 71057677
4-[3,3-Bis(ethylsulfanyl)-1-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane
CID 74027758
2-[2-[3-[2-(4-Methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol
CID 88787256
(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[2-(4-butoxyphenyl)-1,3-dithian-2-yl]oxan-2-ol
CID 88974631
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1R)-2-(1,3-dithian-2-yl)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 10028315
(4R)-4-[(1R,2S)-3,3-bis(ethylsulfanyl)-1,2-bis[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyl-1,3-dioxolane
CID 10414833
(4R,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 10937600

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane?
The IUPAC name of (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) is (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane.
What is the SMILES notation for (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane?
The canonical SMILES for (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane is COc1ccc(O[C@H](CC2SCCCS2)[C@@H](C)CC[C@@H]2OC(C)(C)OC2(C)C)cc1.
What is the InChIKey of (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane?
The InChIKey is JWGBSAPIIPPRGZ-WMQCIHAUSA-N. The full InChI is InChI=1S/C24H38O4S2/c1-17(8-13-21-23(2,3)28-24(4,5)27-21)20(16-22-29-14-7-15-30-22)26-19-11-9-18(25-6)10-12-19/h9-12,17,20-22H,7-8,13-16H2,1-6H3/t17-,20+,21-/m0/s1.
What are the key properties of (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane?
(5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane has a molecular weight of 454.70 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-(4-methoxyphenoxy)-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane is sourced from PubChem (CID 134905674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).