[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate

C24H27O11P — CID 14778336

IUPAC[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C24H27O11P/c1-15-21(30-16(2)25)22(31-17(3)26)23(32-18(4)27)24(29-15)35-36(28,33-19-11-7-5-8-12-19)34-20-13-9-6-10-14-20/h5-15,21-24H,1-4H3/t15-,21-,22+,23+,24+/m0/s1
InChIKeyIHYOHOUGPACXBU-YFNRTYIISA-N
MW522.44 g/mol
LogP3.81
Rot. Bonds9

About [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate

[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate (PubChem CID 14778336) has the molecular formula C24H27O11P and a molecular weight of 522.44 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate
PubChem CID14778336
Molecular FormulaC24H27O11P
Molecular Weight522.44 g/mol
Exact Mass522.13
IUPAC Name[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C24H27O11P/c1-15-21(30-16(2)25)22(31-17(3)26)23(32-18(4)27)24(29-15)35-36(28,33-19-11-7-5-8-12-19)34-20-13-9-6-10-14-20/h5-15,21-24H,1-4H3/t15-,21-,22+,23+,24+/m0/s1
InChIKeyIHYOHOUGPACXBU-YFNRTYIISA-N
XLogP3.81
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 15720037
[(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate
CID 164809873
[(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885704
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-phosphonooxyoxan-3-yl] acetate
CID 11122206
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-diethoxyphosphoryloxy-2-methyloxan-3-yl] acetate
CID 10410187
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate
CID 71752382
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate
CID 24806964
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate
CID 118894753
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate (CID 14778336) is [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate?
The InChIKey is IHYOHOUGPACXBU-YFNRTYIISA-N. The full InChI is InChI=1S/C24H27O11P/c1-15-21(30-16(2)25)22(31-17(3)26)23(32-18(4)27)24(29-15)35-36(28,33-19-11-7-5-8-12-19)34-20-13-9-6-10-14-20/h5-15,21-24H,1-4H3/t15-,21-,22+,23+,24+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate?
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate has a molecular weight of 522.44 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 14778336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).