[(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate

C38H42O14P2 — CID 11422894

IUPAC[(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H42O14P2/c1-27(39)49-37-35(51-53(43,45-23-29-15-7-3-8-16-29)46-24-30-17-9-4-10-18-30)33(41)34(42)36(38(37)50-28(2)40)52-54(44,47-25-31-19-11-5-12-20-31)48-26-32-21-13-6-14-22-32/h3-22,33-38,41-42H,23-26H2,1-2H3/t33-,34+,35-,36-,37+,38+/m0/s1
InChIKeyMOZLWRPCEPUAJS-TVSIWPERSA-N
MW784.69 g/mol
LogP6.44
Rot. Bonds18

About [(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate

[(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate (PubChem CID 11422894) has the molecular formula C38H42O14P2 and a molecular weight of 784.69 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate
PubChem CID11422894
Molecular FormulaC38H42O14P2
Molecular Weight784.69 g/mol
Exact Mass784.20
IUPAC Name[(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H42O14P2/c1-27(39)49-37-35(51-53(43,45-23-29-15-7-3-8-16-29)46-24-30-17-9-4-10-18-30)33(41)34(42)36(38(37)50-28(2)40)52-54(44,47-25-31-19-11-5-12-20-31)48-26-32-21-13-6-14-22-32/h3-22,33-38,41-42H,23-26H2,1-2H3/t33-,34+,35-,36-,37+,38+/m0/s1
InChIKeyMOZLWRPCEPUAJS-TVSIWPERSA-N
XLogP6.44
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.69
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate?
The IUPAC name of [(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate (CID 11422894) is [(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate.
What is the SMILES notation for [(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate?
The canonical SMILES for [(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate?
The InChIKey is MOZLWRPCEPUAJS-TVSIWPERSA-N. The full InChI is InChI=1S/C38H42O14P2/c1-27(39)49-37-35(51-53(43,45-23-29-15-7-3-8-16-29)46-24-30-17-9-4-10-18-30)33(41)34(42)36(38(37)50-28(2)40)52-54(44,47-25-31-19-11-5-12-20-31)48-26-32-21-13-6-14-22-32/h3-22,33-38,41-42H,23-26H2,1-2H3/t33-,34+,35-,36-,37+,38+/m0/s1.
What are the key properties of [(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate?
[(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate has a molecular weight of 784.69 g/mol, XLogP of 6.44, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5S,6S)-2-acetyloxy-3,6-bis[bis(phenylmethoxy)phosphoryloxy]-4,5-dihydroxycyclohexyl] acetate is sourced from PubChem (CID 11422894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).