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

C40H66O35P4 — CID 87739891

IUPAC[(1S,2R,3S,4R,5S,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-propoxy-1-propylcyclohexyl] butanoate
SMILESCCCO[C@H]1[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](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@]1(CCC)OC(=O)CCC
InChIInChI=1S/C40H66O35P4/c1-12-15-34(49)71-40(16-13-2)38(54-17-14-3)36(73-77(51,65-20-57-28(6)43)66-21-58-29(7)44)35(72-76(50,63-18-55-26(4)41)64-19-56-27(5)42)37(74-78(52,67-22-59-30(8)45)68-23-60-31(9)46)39(40)75-79(53,69-24-61-32(10)47)70-25-62-33(11)48/h35-39H,12-25H2,1-11H3/t35-,36-,37+,38+,39-,40+/m1/s1
InChIKeyUBTKRLIQSKCGJP-RCMXNUQGSA-N
MW1230.83 g/mol
LogP4.95
Rot. Bonds40

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

[(1S,2R,3S,4R,5S,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-propoxy-1-propylcyclohexyl] butanoate (PubChem CID 87739891) has the molecular formula C40H66O35P4 and a molecular weight of 1230.83 g/mol. Its IUPAC name is [(1S,2R,3S,4R,5S,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-propoxy-1-propylcyclohexyl] butanoate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,5S,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-propoxy-1-propylcyclohexyl] butanoate
PubChem CID87739891
Molecular FormulaC40H66O35P4
Molecular Weight1230.83 g/mol
Exact Mass1230.23
IUPAC Name[(1S,2R,3S,4R,5S,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-propoxy-1-propylcyclohexyl] butanoate
SMILESCCCO[C@H]1[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](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@]1(CCC)OC(=O)CCC
InChIInChI=1S/C40H66O35P4/c1-12-15-34(49)71-40(16-13-2)38(54-17-14-3)36(73-77(51,65-20-57-28(6)43)66-21-58-29(7)44)35(72-76(50,63-18-55-26(4)41)64-19-56-27(5)42)37(74-78(52,67-22-59-30(8)45)68-23-60-31(9)46)39(40)75-79(53,69-24-61-32(10)47)70-25-62-33(11)48/h35-39H,12-25H2,1-11H3/t35-,36-,37+,38+,39-,40+/m1/s1
InChIKeyUBTKRLIQSKCGJP-RCMXNUQGSA-N
XLogP4.95
TPSA424.97 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds40
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001230.83
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

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,4R,5S,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-propoxy-1-propylcyclohexyl] butanoate?
The IUPAC name of [(1S,2R,3S,4R,5S,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-propoxy-1-propylcyclohexyl] butanoate (CID 87739891) is [(1S,2R,3S,4R,5S,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-propoxy-1-propylcyclohexyl] butanoate.
What is the SMILES notation for [(1S,2R,3S,4R,5S,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-propoxy-1-propylcyclohexyl] butanoate?
The canonical SMILES for [(1S,2R,3S,4R,5S,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-propoxy-1-propylcyclohexyl] butanoate is CCCO[C@H]1[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](OP(=O)(OCOC(C)=O)OCOC(C)=O)[C@@]1(CCC)OC(=O)CCC.
What is the InChIKey of [(1S,2R,3S,4R,5S,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-propoxy-1-propylcyclohexyl] butanoate?
The InChIKey is UBTKRLIQSKCGJP-RCMXNUQGSA-N. The full InChI is InChI=1S/C40H66O35P4/c1-12-15-34(49)71-40(16-13-2)38(54-17-14-3)36(73-77(51,65-20-57-28(6)43)66-21-58-29(7)44)35(72-76(50,63-18-55-26(4)41)64-19-56-27(5)42)37(74-78(52,67-22-59-30(8)45)68-23-60-31(9)46)39(40)75-79(53,69-24-61-32(10)47)70-25-62-33(11)48/h35-39H,12-25H2,1-11H3/t35-,36-,37+,38+,39-,40+/m1/s1.
What are the key properties of [(1S,2R,3S,4R,5S,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-propoxy-1-propylcyclohexyl] butanoate?
[(1S,2R,3S,4R,5S,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-propoxy-1-propylcyclohexyl] butanoate has a molecular weight of 1230.83 g/mol, XLogP of 4.95, 40 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,5S,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-propoxy-1-propylcyclohexyl] butanoate is sourced from PubChem (CID 87739891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).