(1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol

C28H46O8S — CID 67820869

IUPAC(1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol
SMILESCCCCCCCCCOCCCO[C@H]1O[C@H]([C@@](C)(O)S(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C28H46O8S/c1-6-7-8-9-10-11-12-18-32-19-13-20-33-26-24-23(35-27(3,4)36-24)25(34-26)28(5,29)37(30,31)22-16-14-21(2)15-17-22/h14-17,23-26,29H,6-13,18-20H2,1-5H3/t23-,24+,25+,26+,28+/m1/s1
InChIKeyKVQLYHDDDXONJJ-VETGFMSWSA-N
MW542.74 g/mol
LogP4.90
Rot. Bonds16

About (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol

(1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol (PubChem CID 67820869) has the molecular formula C28H46O8S and a molecular weight of 542.74 g/mol. Its IUPAC name is (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol.

Molecular Properties

Compound Name(1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol
PubChem CID67820869
Molecular FormulaC28H46O8S
Molecular Weight542.74 g/mol
Exact Mass542.29
IUPAC Name(1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol
SMILESCCCCCCCCCOCCCO[C@H]1O[C@H]([C@@](C)(O)S(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C28H46O8S/c1-6-7-8-9-10-11-12-18-32-19-13-20-33-26-24-23(35-27(3,4)36-24)25(34-26)28(5,29)37(30,31)22-16-14-21(2)15-17-22/h14-17,23-26,29H,6-13,18-20H2,1-5H3/t23-,24+,25+,26+,28+/m1/s1
InChIKeyKVQLYHDDDXONJJ-VETGFMSWSA-N
XLogP4.90
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.74
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol with MolForge

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Related Compounds

(3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101350660
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221
(3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 122398507
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
[1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(azepan-1-yl)ethyl] N-(4-methylphenyl)sulfonylcarbamate
CID 11671810
[1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-piperidin-1-ylethyl] N-(4-methylphenyl)sulfonylcarbamate
CID 11592552
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
[1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate
CID 11599787
[(E)-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylideneamino] N-(4-methoxyphenyl)carbamate
CID 11583245
2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 177266304
[[(3aR,6S,6aS)-6-heptoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]methylamino] N-(benzenesulfonyl)carbamate
CID 91405451
[(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 71614744

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol?
The IUPAC name of (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol (CID 67820869) is (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol.
What is the SMILES notation for (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol?
The canonical SMILES for (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol is CCCCCCCCCOCCCO[C@H]1O[C@H]([C@@](C)(O)S(=O)(=O)c2ccc(C)cc2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol?
The InChIKey is KVQLYHDDDXONJJ-VETGFMSWSA-N. The full InChI is InChI=1S/C28H46O8S/c1-6-7-8-9-10-11-12-18-32-19-13-20-33-26-24-23(35-27(3,4)36-24)25(34-26)28(5,29)37(30,31)22-16-14-21(2)15-17-22/h14-17,23-26,29H,6-13,18-20H2,1-5H3/t23-,24+,25+,26+,28+/m1/s1.
What are the key properties of (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol?
(1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol has a molecular weight of 542.74 g/mol, XLogP of 4.90, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aS,4S,6S,6aR)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(4-methylphenyl)sulfonylethanol is sourced from PubChem (CID 67820869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).