[(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate

C33H50O13 — CID 126556709

IUPAC[(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate
SMILESC=C(C)C(=O)OCCCCC(=O)OCC1C[C@H](OC(=O)CCCCOC(O)C(=C)C)[C@H](OC(=O)CCCCOC(=O)C(=C)C)CO1
InChIInChI=1S/C33H50O13/c1-22(2)31(37)40-16-10-7-13-28(34)44-20-25-19-26(45-29(35)14-8-11-17-41-32(38)23(3)4)27(21-43-25)46-30(36)15-9-12-18-42-33(39)24(5)6/h25-27,32,38H,1,3,5,7-21H2,2,4,6H3/t25?,26-,27+,32?/m0/s1
InChIKeyRIFRVFUJFPRUMJ-UTYVSNCBSA-N
MW654.75 g/mol
LogP3.80
Rot. Bonds23

About [(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate

[(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate (PubChem CID 126556709) has the molecular formula C33H50O13 and a molecular weight of 654.75 g/mol. Its IUPAC name is [(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate.

Molecular Properties

Compound Name[(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate
PubChem CID126556709
Molecular FormulaC33H50O13
Molecular Weight654.75 g/mol
Exact Mass654.33
IUPAC Name[(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate
SMILESC=C(C)C(=O)OCCCCC(=O)OCC1C[C@H](OC(=O)CCCCOC(O)C(=C)C)[C@H](OC(=O)CCCCOC(=O)C(=C)C)CO1
InChIInChI=1S/C33H50O13/c1-22(2)31(37)40-16-10-7-13-28(34)44-20-25-19-26(45-29(35)14-8-11-17-41-32(38)23(3)4)27(21-43-25)46-30(36)15-9-12-18-42-33(39)24(5)6/h25-27,32,38H,1,3,5,7-21H2,2,4,6H3/t25?,26-,27+,32?/m0/s1
InChIKeyRIFRVFUJFPRUMJ-UTYVSNCBSA-N
XLogP3.80
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 126514907
[(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 134546024
[(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate
CID 145100505
[(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate
CID 126595860
[(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate
CID 126514906
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
[(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate
CID 137428540
4-(oxiran-2-ylmethoxy)butyl 2-methylprop-2-enoate;3-(oxiran-2-ylmethoxy)propyl 2-methylprop-2-enoate
CID 158042491
3-hydroxypropyl 2-methylprop-2-enoate;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174621798
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate?
The IUPAC name of [(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate (CID 126556709) is [(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate.
What is the SMILES notation for [(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate?
The canonical SMILES for [(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate is C=C(C)C(=O)OCCCCC(=O)OCC1C[C@H](OC(=O)CCCCOC(O)C(=C)C)[C@H](OC(=O)CCCCOC(=O)C(=C)C)CO1.
What is the InChIKey of [(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate?
The InChIKey is RIFRVFUJFPRUMJ-UTYVSNCBSA-N. The full InChI is InChI=1S/C33H50O13/c1-22(2)31(37)40-16-10-7-13-28(34)44-20-25-19-26(45-29(35)14-8-11-17-41-32(38)23(3)4)27(21-43-25)46-30(36)15-9-12-18-42-33(39)24(5)6/h25-27,32,38H,1,3,5,7-21H2,2,4,6H3/t25?,26-,27+,32?/m0/s1.
What are the key properties of [(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate?
[(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate has a molecular weight of 654.75 g/mol, XLogP of 3.80, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate is sourced from PubChem (CID 126556709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).