[2,2,3,4,4-pentakis[bis(acetyloxymethoxy)phosphoryloxy]-3-propylcyclohexyl] butanoate

C43H69O42P5 — CID 87946498

IUPAC[2,2,3,4,4-pentakis[bis(acetyloxymethoxy)phosphoryloxy]-3-propylcyclohexyl] butanoate
SMILESCCCC(=O)OC1CCC(OP(=O)(OCOC(C)=O)OCOC(C)=O)(OP(=O)(OCOC(C)=O)OCOC(C)=O)C(CCC)(OP(=O)(OCOC(C)=O)OCOC(C)=O)C1(OP(=O)(OCOC(C)=O)OCOC(C)=O)OP(=O)(OCOC(C)=O)OCOC(C)=O
InChIInChI=1S/C43H69O42P5/c1-13-15-40(54)80-39-16-18-42(82-87(56,72-21-62-31(5)46)73-22-63-32(6)47,83-88(57,74-23-64-33(7)48)75-24-65-34(8)49)41(17-14-2,81-86(55,70-19-60-29(3)44)71-20-61-30(4)45)43(39,84-89(58,76-25-66-35(9)50)77-26-67-36(10)51)85-90(59,78-27-68-37(11)52)79-28-69-38(12)53/h39H,13-28H2,1-12H3
InChIKeyRNJIWGZYGPNBKB-UHFFFAOYSA-N
MW1412.85 g/mol
LogP5.42
Rot. Bonds45

About [2,2,3,4,4-pentakis[bis(acetyloxymethoxy)phosphoryloxy]-3-propylcyclohexyl] butanoate

[2,2,3,4,4-pentakis[bis(acetyloxymethoxy)phosphoryloxy]-3-propylcyclohexyl] butanoate (PubChem CID 87946498) has the molecular formula C43H69O42P5 and a molecular weight of 1412.85 g/mol. Its IUPAC name is [2,2,3,4,4-pentakis[bis(acetyloxymethoxy)phosphoryloxy]-3-propylcyclohexyl] butanoate.

Molecular Properties

Compound Name[2,2,3,4,4-pentakis[bis(acetyloxymethoxy)phosphoryloxy]-3-propylcyclohexyl] butanoate
PubChem CID87946498
Molecular FormulaC43H69O42P5
Molecular Weight1412.85 g/mol
Exact Mass1412.20
IUPAC Name[2,2,3,4,4-pentakis[bis(acetyloxymethoxy)phosphoryloxy]-3-propylcyclohexyl] butanoate
SMILESCCCC(=O)OC1CCC(OP(=O)(OCOC(C)=O)OCOC(C)=O)(OP(=O)(OCOC(C)=O)OCOC(C)=O)C(CCC)(OP(=O)(OCOC(C)=O)OCOC(C)=O)C1(OP(=O)(OCOC(C)=O)OCOC(C)=O)OP(=O)(OCOC(C)=O)OCOC(C)=O
InChIInChI=1S/C43H69O42P5/c1-13-15-40(54)80-39-16-18-42(82-87(56,72-21-62-31(5)46)73-22-63-32(6)47,83-88(57,74-23-64-33(7)48)75-24-65-34(8)49)41(17-14-2,81-86(55,70-19-60-29(3)44)71-20-61-30(4)45)43(39,84-89(58,76-25-66-35(9)50)77-26-67-36(10)51)85-90(59,78-27-68-37(11)52)79-28-69-38(12)53/h39H,13-28H2,1-12H3
InChIKeyRNJIWGZYGPNBKB-UHFFFAOYSA-N
XLogP5.42
TPSA513.10 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds45
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001412.85
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

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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Related Compounds

[(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate
CID 18394285
[(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate
CID 87739999
[[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate
CID 10486214
[(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate
CID 10148804
[(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate
CID 87872743
(2,3,4,5,6-pentaphosphonooxy-3-propylcyclohexyl) butanoate
CID 154133865
(2-methoxy-3-phosphonooxypropyl) butanoate
CID 59943573
di(butanoyloxy)phosphoryl butanoate
CID 23615252
(2-butanoyloxy-3-phosphonooxypropyl) butanoate
CID 118370005
copper;cyclohexyl butanoate
CID 67654151
[(4aR,8aS)-5,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl] butanoate
CID 18604130
[(1S,2R,3S,4S,5R)-2,3,4,5-tetraphosphonooxycyclohexyl] butanoate
CID 10578655

Frequently Asked Questions

What is the IUPAC name of [2,2,3,4,4-pentakis[bis(acetyloxymethoxy)phosphoryloxy]-3-propylcyclohexyl] butanoate?
The IUPAC name of [2,2,3,4,4-pentakis[bis(acetyloxymethoxy)phosphoryloxy]-3-propylcyclohexyl] butanoate (CID 87946498) is [2,2,3,4,4-pentakis[bis(acetyloxymethoxy)phosphoryloxy]-3-propylcyclohexyl] butanoate.
What is the SMILES notation for [2,2,3,4,4-pentakis[bis(acetyloxymethoxy)phosphoryloxy]-3-propylcyclohexyl] butanoate?
The canonical SMILES for [2,2,3,4,4-pentakis[bis(acetyloxymethoxy)phosphoryloxy]-3-propylcyclohexyl] butanoate is CCCC(=O)OC1CCC(OP(=O)(OCOC(C)=O)OCOC(C)=O)(OP(=O)(OCOC(C)=O)OCOC(C)=O)C(CCC)(OP(=O)(OCOC(C)=O)OCOC(C)=O)C1(OP(=O)(OCOC(C)=O)OCOC(C)=O)OP(=O)(OCOC(C)=O)OCOC(C)=O.
What is the InChIKey of [2,2,3,4,4-pentakis[bis(acetyloxymethoxy)phosphoryloxy]-3-propylcyclohexyl] butanoate?
The InChIKey is RNJIWGZYGPNBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H69O42P5/c1-13-15-40(54)80-39-16-18-42(82-87(56,72-21-62-31(5)46)73-22-63-32(6)47,83-88(57,74-23-64-33(7)48)75-24-65-34(8)49)41(17-14-2,81-86(55,70-19-60-29(3)44)71-20-61-30(4)45)43(39,84-89(58,76-25-66-35(9)50)77-26-67-36(10)51)85-90(59,78-27-68-37(11)52)79-28-69-38(12)53/h39H,13-28H2,1-12H3.
What are the key properties of [2,2,3,4,4-pentakis[bis(acetyloxymethoxy)phosphoryloxy]-3-propylcyclohexyl] butanoate?
[2,2,3,4,4-pentakis[bis(acetyloxymethoxy)phosphoryloxy]-3-propylcyclohexyl] butanoate has a molecular weight of 1412.85 g/mol, XLogP of 5.42, 45 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,4,4-pentakis[bis(acetyloxymethoxy)phosphoryloxy]-3-propylcyclohexyl] butanoate is sourced from PubChem (CID 87946498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).