[(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate

C18H31O9PS2 — CID 174144623

IUPAC[(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate
SMILESCC(=O)OC1[C@@H](OP(=O)(OCCSC(C)=O)OCCSC(C)=O)OC(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C18H31O9PS2/c1-11-12(2)17(26-14(4)19)18(25-13(11)3)27-28(22,23-7-9-29-15(5)20)24-8-10-30-16(6)21/h11-13,17-18H,7-10H2,1-6H3/t11-,12-,13?,17?,18+/m0/s1
InChIKeyGFZDBFAHBSHSDI-FESJIWPCSA-N
MW486.55 g/mol
LogP3.65
Rot. Bonds11

About [(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate

[(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate (PubChem CID 174144623) has the molecular formula C18H31O9PS2 and a molecular weight of 486.55 g/mol. Its IUPAC name is [(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate
PubChem CID174144623
Molecular FormulaC18H31O9PS2
Molecular Weight486.55 g/mol
Exact Mass486.11
IUPAC Name[(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate
SMILESCC(=O)OC1[C@@H](OP(=O)(OCCSC(C)=O)OCCSC(C)=O)OC(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C18H31O9PS2/c1-11-12(2)17(26-14(4)19)18(25-13(11)3)27-28(22,23-7-9-29-15(5)20)24-8-10-30-16(6)21/h11-13,17-18H,7-10H2,1-6H3/t11-,12-,13?,17?,18+/m0/s1
InChIKeyGFZDBFAHBSHSDI-FESJIWPCSA-N
XLogP3.65
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate
CID 71182491
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate
CID 10410187
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-phosphonooxyoxan-3-yl] acetate
CID 11122206
[2-(azidomethyl)-6-[bis(2-cyanoethoxy)phosphoryloxy]-4,5-dimethyloxan-3-yl] acetate
CID 164959865
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(2S,3S,4R,5S,6S)-4,5,6-trimethyl-2-[2-(4-methylphenyl)sulfonyloxyethoxy]oxan-3-yl] acetate
CID 118155691
[(3R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate
CID 131700235
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-acetylsulfanylethoxy)oxan-2-yl]methyl acetate
CID 11113138
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate
CID 14778336
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate?
The IUPAC name of [(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate (CID 174144623) is [(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate is CC(=O)OC1[C@@H](OP(=O)(OCCSC(C)=O)OCCSC(C)=O)OC(C)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate?
The InChIKey is GFZDBFAHBSHSDI-FESJIWPCSA-N. The full InChI is InChI=1S/C18H31O9PS2/c1-11-12(2)17(26-14(4)19)18(25-13(11)3)27-28(22,23-7-9-29-15(5)20)24-8-10-30-16(6)21/h11-13,17-18H,7-10H2,1-6H3/t11-,12-,13?,17?,18+/m0/s1.
What are the key properties of [(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate?
[(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate has a molecular weight of 486.55 g/mol, XLogP of 3.65, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-2-[bis(2-acetylsulfanylethoxy)phosphoryloxy]-4,5,6-trimethyloxan-3-yl] acetate is sourced from PubChem (CID 174144623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).