1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate

C27H40O13 — CID 146628887

IUPAC1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
SMILESCCCC(=O)O[C@H]1O[C@H](COC(=O)/C=C/C(=O)OC)[C@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C27H40O13/c1-6-10-20(30)37-24-17(16-35-19(29)15-14-18(28)34-5)36-27(40-23(33)13-9-4)26(39-22(32)12-8-3)25(24)38-21(31)11-7-2/h14-15,17,24-27H,6-13,16H2,1-5H3/b15-14+/t17-,24+,25+,26-,27-/m1/s1
InChIKeyDOFGOUXDDDTPJW-NQSFYQQLSA-N
MW572.60 g/mol
LogP2.46
Rot. Bonds16

About 1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate

1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate (PubChem CID 146628887) has the molecular formula C27H40O13 and a molecular weight of 572.60 g/mol. Its IUPAC name is 1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
PubChem CID146628887
Molecular FormulaC27H40O13
Molecular Weight572.60 g/mol
Exact Mass572.25
IUPAC Name1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
SMILESCCCC(=O)O[C@H]1O[C@H](COC(=O)/C=C/C(=O)OC)[C@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C27H40O13/c1-6-10-20(30)37-24-17(16-35-19(29)15-14-18(28)34-5)36-27(40-23(33)13-9-4)26(39-22(32)12-8-3)25(24)38-21(31)11-7-2/h14-15,17,24-27H,6-13,16H2,1-5H3/b15-14+/t17-,24+,25+,26-,27-/m1/s1
InChIKeyDOFGOUXDDDTPJW-NQSFYQQLSA-N
XLogP2.46
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.60
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate (CID 146628887) is 1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate is CCCC(=O)O[C@H]1O[C@H](COC(=O)/C=C/C(=O)OC)[C@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC.
What is the InChIKey of 1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate?
The InChIKey is DOFGOUXDDDTPJW-NQSFYQQLSA-N. The full InChI is InChI=1S/C27H40O13/c1-6-10-20(30)37-24-17(16-35-19(29)15-14-18(28)34-5)36-27(40-23(33)13-9-4)26(39-22(32)12-8-3)25(24)38-21(31)11-7-2/h14-15,17,24-27H,6-13,16H2,1-5H3/b15-14+/t17-,24+,25+,26-,27-/m1/s1.
What are the key properties of 1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate has a molecular weight of 572.60 g/mol, XLogP of 2.46, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate is sourced from PubChem (CID 146628887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).