[(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate

C38H60O36P4 — CID 18394285

IUPAC[(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate
SMILESCCCC(=O)O[C@H]1[C@H](OC(=O)CCC)[C@@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H]1OP(=O)(OCOC(C)=O)OCOC(C)=O
InChIInChI=1S/C38H60O36P4/c1-11-13-31(47)69-33-34(70-32(48)14-12-2)36(72-76(50,63-17-55-25(5)41)64-18-56-26(6)42)38(74-78(52,67-21-59-29(9)45)68-22-60-30(10)46)37(73-77(51,65-19-57-27(7)43)66-20-58-28(8)44)35(33)71-75(49,61-15-53-23(3)39)62-16-54-24(4)40/h33-38H,11-22H2,1-10H3/t33-,34-,35+,36+,37-,38-/m0/s1
InChIKeyPHGLLOSSJCMJOH-MXAQTWTRSA-N
MW1216.76 g/mol
LogP3.69
Rot. Bonds38

About [(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate

[(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate (PubChem CID 18394285) has the molecular formula C38H60O36P4 and a molecular weight of 1216.76 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate
PubChem CID18394285
Molecular FormulaC38H60O36P4
Molecular Weight1216.76 g/mol
Exact Mass1216.18
IUPAC Name[(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate
SMILESCCCC(=O)O[C@H]1[C@H](OC(=O)CCC)[C@@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H]1OP(=O)(OCOC(C)=O)OCOC(C)=O
InChIInChI=1S/C38H60O36P4/c1-11-13-31(47)69-33-34(70-32(48)14-12-2)36(72-76(50,63-17-55-25(5)41)64-18-56-26(6)42)38(74-78(52,67-21-59-29(9)45)68-22-60-30(10)46)37(73-77(51,65-19-57-27(7)43)66-20-58-28(8)44)35(33)71-75(49,61-15-53-23(3)39)62-16-54-24(4)40/h33-38H,11-22H2,1-10H3/t33-,34-,35+,36+,37-,38-/m0/s1
InChIKeyPHGLLOSSJCMJOH-MXAQTWTRSA-N
XLogP3.69
TPSA442.04 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds38
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.76
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate?
The IUPAC name of [(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate (CID 18394285) is [(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate.
What is the SMILES notation for [(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate?
The canonical SMILES for [(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate is CCCC(=O)O[C@H]1[C@H](OC(=O)CCC)[C@@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@H]1OP(=O)(OCOC(C)=O)OCOC(C)=O.
What is the InChIKey of [(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate?
The InChIKey is PHGLLOSSJCMJOH-MXAQTWTRSA-N. The full InChI is InChI=1S/C38H60O36P4/c1-11-13-31(47)69-33-34(70-32(48)14-12-2)36(72-76(50,63-17-55-25(5)41)64-18-56-26(6)42)38(74-78(52,67-21-59-29(9)45)68-22-60-30(10)46)37(73-77(51,65-19-57-27(7)43)66-20-58-28(8)44)35(33)71-75(49,61-15-53-23(3)39)62-16-54-24(4)40/h33-38H,11-22H2,1-10H3/t33-,34-,35+,36+,37-,38-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate?
[(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate has a molecular weight of 1216.76 g/mol, XLogP of 3.69, 38 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate is sourced from PubChem (CID 18394285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).