[(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate

C48H86O14S2 — CID 11083559

IUPAC[(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCOCC(CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H86O14S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-55-38-42(56-37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-57-48-46(62-64(52,53)54)45(61-63(49,50)51)44-43(59-48)40-58-47(60-44)41-34-30-29-31-35-41/h29-31,34-35,42-48H,3-28,32-33,36-40H2,1-2H3,(H,49,50,51)(H,52,53,54)/t42?,43-,44+,45+,46-,47?,48-/m1/s1
InChIKeyUQSGNLQTULDSQB-JDRGVSRMSA-N
MW951.34 g/mol
LogP11.58
Rot. Bonds41

About [(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate

[(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate (PubChem CID 11083559) has the molecular formula C48H86O14S2 and a molecular weight of 951.34 g/mol. Its IUPAC name is [(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate
PubChem CID11083559
Molecular FormulaC48H86O14S2
Molecular Weight951.34 g/mol
Exact Mass950.55
IUPAC Name[(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate
SMILESCCCCCCCCCCCCCCCCOCC(CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H86O14S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-55-38-42(56-37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-57-48-46(62-64(52,53)54)45(61-63(49,50)51)44-43(59-48)40-58-47(60-44)41-34-30-29-31-35-41/h29-31,34-35,42-48H,3-28,32-33,36-40H2,1-2H3,(H,49,50,51)(H,52,53,54)/t42?,43-,44+,45+,46-,47?,48-/m1/s1
InChIKeyUQSGNLQTULDSQB-JDRGVSRMSA-N
XLogP11.58
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds41
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.34
LogP ≤ 511.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate with MolForge

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Related Compounds

[(E,2S,3R)-1-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-disulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate
CID 102425732
[(2S,4aR,6R,7R,8S,8aR)-7-methylsulfonyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 99642580
[(2S,4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 71489983
(6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 122483652
N-[(2S,4aS,6R,7R,8S,8aR)-6-hexadecoxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 95371837
(4aR,6R,7R,8S,8aS)-6-[(2R)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102034787
[(2R,4aS,6S,7R,8S,8aR)-6-methoxy-7-(4-methylphenyl)sulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 98547400
[(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate
CID 102180517
N-[(6S,8R,8aR)-6-[(3S)-4-hexadecoxy-3-methoxybutyl]sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 59090842
(2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol
CID 90287533
4-(dodecoxymethyl)-2-phenyl-1,3-dioxolane
CID 70507208
[(2R,4aR,6S,7R,8S,8aR)-6-[(R)-ethylsulfinyl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 139191929

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate?
The IUPAC name of [(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate (CID 11083559) is [(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate.
What is the SMILES notation for [(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate?
The canonical SMILES for [(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate is CCCCCCCCCCCCCCCCOCC(CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of [(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate?
The InChIKey is UQSGNLQTULDSQB-JDRGVSRMSA-N. The full InChI is InChI=1S/C48H86O14S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-55-38-42(56-37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-57-48-46(62-64(52,53)54)45(61-63(49,50)51)44-43(59-48)40-58-47(60-44)41-34-30-29-31-35-41/h29-31,34-35,42-48H,3-28,32-33,36-40H2,1-2H3,(H,49,50,51)(H,52,53,54)/t42?,43-,44+,45+,46-,47?,48-/m1/s1.
What are the key properties of [(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate?
[(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate has a molecular weight of 951.34 g/mol, XLogP of 11.58, 41 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate is sourced from PubChem (CID 11083559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).