[5,6,7,8-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl] butanoate

C37H58O35P4 — CID 87741080

IUPAC[5,6,7,8-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl] butanoate
SMILESCCCC(=O)OC12CCCOC1C(OP(=O)(OCOC(C)=O)OCOC(C)=O)C(OP(=O)(OCOC(C)=O)OCOC(C)=O)C(OP(=O)(OCOC(C)=O)OCOC(C)=O)C2OP(=O)(OCOC(C)=O)OCOC(C)=O
InChIInChI=1S/C37H58O35P4/c1-10-12-31(46)68-37-13-11-14-51-35(37)33(70-74(48,62-17-54-25(4)40)63-18-55-26(5)41)32(69-73(47,60-15-52-23(2)38)61-16-53-24(3)39)34(71-75(49,64-19-56-27(6)42)65-20-57-28(7)43)36(37)72-76(50,66-21-58-29(8)44)67-22-59-30(9)45/h32-36H,10-22H2,1-9H3
InChIKeyJVNJCKCJENSETR-UHFFFAOYSA-N
MW1186.73 g/mol
LogP3.53
Rot. Bonds35

About [5,6,7,8-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl] butanoate

[5,6,7,8-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl] butanoate (PubChem CID 87741080) has the molecular formula C37H58O35P4 and a molecular weight of 1186.73 g/mol. Its IUPAC name is [5,6,7,8-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl] butanoate.

Molecular Properties

Compound Name[5,6,7,8-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl] butanoate
PubChem CID87741080
Molecular FormulaC37H58O35P4
Molecular Weight1186.73 g/mol
Exact Mass1186.17
IUPAC Name[5,6,7,8-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl] butanoate
SMILESCCCC(=O)OC12CCCOC1C(OP(=O)(OCOC(C)=O)OCOC(C)=O)C(OP(=O)(OCOC(C)=O)OCOC(C)=O)C(OP(=O)(OCOC(C)=O)OCOC(C)=O)C2OP(=O)(OCOC(C)=O)OCOC(C)=O
InChIInChI=1S/C37H58O35P4/c1-10-12-31(46)68-37-13-11-14-51-35(37)33(70-74(48,62-17-54-25(4)40)63-18-55-26(5)41)32(69-73(47,60-15-52-23(2)38)61-16-53-24(3)39)34(71-75(49,64-19-56-27(6)42)65-20-57-28(7)43)36(37)72-76(50,66-21-58-29(8)44)67-22-59-30(9)45/h32-36H,10-22H2,1-9H3
InChIKeyJVNJCKCJENSETR-UHFFFAOYSA-N
XLogP3.53
TPSA424.97 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds35
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001186.73
LogP ≤ 53.53
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 [5,6,7,8-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl] butanoate?
The IUPAC name of [5,6,7,8-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl] butanoate (CID 87741080) is [5,6,7,8-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl] butanoate.
What is the SMILES notation for [5,6,7,8-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl] butanoate?
The canonical SMILES for [5,6,7,8-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl] butanoate is CCCC(=O)OC12CCCOC1C(OP(=O)(OCOC(C)=O)OCOC(C)=O)C(OP(=O)(OCOC(C)=O)OCOC(C)=O)C(OP(=O)(OCOC(C)=O)OCOC(C)=O)C2OP(=O)(OCOC(C)=O)OCOC(C)=O.
What is the InChIKey of [5,6,7,8-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl] butanoate?
The InChIKey is JVNJCKCJENSETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58O35P4/c1-10-12-31(46)68-37-13-11-14-51-35(37)33(70-74(48,62-17-54-25(4)40)63-18-55-26(5)41)32(69-73(47,60-15-52-23(2)38)61-16-53-24(3)39)34(71-75(49,64-19-56-27(6)42)65-20-57-28(7)43)36(37)72-76(50,66-21-58-29(8)44)67-22-59-30(9)45/h32-36H,10-22H2,1-9H3.
What are the key properties of [5,6,7,8-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl] butanoate?
[5,6,7,8-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl] butanoate has a molecular weight of 1186.73 g/mol, XLogP of 3.53, 35 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6,7,8-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-2,3,4,5,6,7,8,8a-octahydrochromen-4a-yl] butanoate is sourced from PubChem (CID 87741080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).