1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate

C18H26O8 — CID 100992948

IUPAC1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC(C)C)[C@@H](C(=O)OC(C)C)[C@@H]1C(=O)OCC
InChIInChI=1S/C18H26O8/c1-7-23-15(19)11-12(16(20)24-8-2)14(18(22)26-10(5)6)13(11)17(21)25-9(3)4/h9-11,13H,7-8H2,1-6H3/t11-,13+/m1/s1
InChIKeyWPAOWRTYFOKSBX-YPMHNXCESA-N
MW370.40 g/mol
LogP1.56
Rot. Bonds8

About 1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate

1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate (PubChem CID 100992948) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Name1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate
PubChem CID100992948
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC(C)C)[C@@H](C(=O)OC(C)C)[C@@H]1C(=O)OCC
InChIInChI=1S/C18H26O8/c1-7-23-15(19)11-12(16(20)24-8-2)14(18(22)26-10(5)6)13(11)17(21)25-9(3)4/h9-11,13H,7-8H2,1-6H3/t11-,13+/m1/s1
InChIKeyWPAOWRTYFOKSBX-YPMHNXCESA-N
XLogP1.56
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate?
The IUPAC name of 1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate (CID 100992948) is 1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate.
What is the SMILES notation for 1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate?
The canonical SMILES for 1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate is CCOC(=O)C1=C(C(=O)OC(C)C)[C@@H](C(=O)OC(C)C)[C@@H]1C(=O)OCC.
What is the InChIKey of 1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate?
The InChIKey is WPAOWRTYFOKSBX-YPMHNXCESA-N. The full InChI is InChI=1S/C18H26O8/c1-7-23-15(19)11-12(16(20)24-8-2)14(18(22)26-10(5)6)13(11)17(21)25-9(3)4/h9-11,13H,7-8H2,1-6H3/t11-,13+/m1/s1.
What are the key properties of 1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate?
1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate has a molecular weight of 370.40 g/mol, XLogP of 1.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 100992948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).