prop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C58H102O23Si8 — CID 161041762

IUPACprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=CCOC(=O)C1CCC2OC2C1.C[SiH]1O[SiH](C)O[SiH](C)O[SiH](C)O1.C[Si]1(CCCOC(=O)C2CCC3OC3C2)O[Si](C)(CCCOC(=O)C2CCC3OC3C2)O[Si](C)(CCCOC(=O)C2CCC3OC3C2)O[Si](C)(CCCOC(=O)C2CCC3OC3C2)O1
InChIInChI=1S/C44H72O16Si4.C10H14O3.C4H16O4Si4/c1-61(21-5-17-49-41(45)29-9-13-33-37(25-29)53-33)57-62(2,22-6-18-50-42(46)30-10-14-34-38(26-30)54-34)59-64(4,24-8-20-52-44(48)32-12-16-36-40(28-32)56-36)60-63(3,58-61)23-7-19-51-43(47)31-11-15-35-39(27-31)55-35;1-2-5-12-10(11)7-3-4-8-9(6-7)13-8;1-9-5-10(2)7-12(4)8-11(3)6-9/h29-40H,5-28H2,1-4H3;2,7-9H,1,3-6H2;9-12H,1-4H3
InChIKeyUAYYSFZAUKSUMA-UHFFFAOYSA-N
MW1392.12 g/mol
LogP7.11
Rot. Bonds23

About prop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

prop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 161041762) has the molecular formula C58H102O23Si8 and a molecular weight of 1392.12 g/mol. Its IUPAC name is prop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID161041762
Molecular FormulaC58H102O23Si8
Molecular Weight1392.12 g/mol
Exact Mass1390.50
IUPAC Nameprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=CCOC(=O)C1CCC2OC2C1.C[SiH]1O[SiH](C)O[SiH](C)O[SiH](C)O1.C[Si]1(CCCOC(=O)C2CCC3OC3C2)O[Si](C)(CCCOC(=O)C2CCC3OC3C2)O[Si](C)(CCCOC(=O)C2CCC3OC3C2)O[Si](C)(CCCOC(=O)C2CCC3OC3C2)O1
InChIInChI=1S/C44H72O16Si4.C10H14O3.C4H16O4Si4/c1-61(21-5-17-49-41(45)29-9-13-33-37(25-29)53-33)57-62(2,22-6-18-50-42(46)30-10-14-34-38(26-30)54-34)59-64(4,24-8-20-52-44(48)32-12-16-36-40(28-32)56-36)60-63(3,58-61)23-7-19-51-43(47)31-11-15-35-39(27-31)55-35;1-2-5-12-10(11)7-3-4-8-9(6-7)13-8;1-9-5-10(2)7-12(4)8-11(3)6-9/h29-40H,5-28H2,1-4H3;2,7-9H,1,3-6H2;9-12H,1-4H3
InChIKeyUAYYSFZAUKSUMA-UHFFFAOYSA-N
XLogP7.11
TPSA267.99 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001392.12
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze prop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of prop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 161041762) is prop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for prop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for prop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is C=CCOC(=O)C1CCC2OC2C1.C[SiH]1O[SiH](C)O[SiH](C)O[SiH](C)O1.C[Si]1(CCCOC(=O)C2CCC3OC3C2)O[Si](C)(CCCOC(=O)C2CCC3OC3C2)O[Si](C)(CCCOC(=O)C2CCC3OC3C2)O[Si](C)(CCCOC(=O)C2CCC3OC3C2)O1.
What is the InChIKey of prop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is UAYYSFZAUKSUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72O16Si4.C10H14O3.C4H16O4Si4/c1-61(21-5-17-49-41(45)29-9-13-33-37(25-29)53-33)57-62(2,22-6-18-50-42(46)30-10-14-34-38(26-30)54-34)59-64(4,24-8-20-52-44(48)32-12-16-36-40(28-32)56-36)60-63(3,58-61)23-7-19-51-43(47)31-11-15-35-39(27-31)55-35;1-2-5-12-10(11)7-3-4-8-9(6-7)13-8;1-9-5-10(2)7-12(4)8-11(3)6-9/h29-40H,5-28H2,1-4H3;2,7-9H,1,3-6H2;9-12H,1-4H3.
What are the key properties of prop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
prop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 1392.12 g/mol, XLogP of 7.11, 23 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane;3-[2,4,6,8-tetramethyl-4,6,8-tris[3-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxy)propyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 161041762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).