4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane

C37H68B4O8 — CID 165416681

IUPAC4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane
SMILESC=CC[C@@H](CC(C[C@@H](C[C@H](CC=C)B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C37H68B4O8/c1-19-21-26(38-42-30(3,4)31(5,6)43-38)23-28(40-46-34(11,12)35(13,14)47-40)25-29(41-48-36(15,16)37(17,18)49-41)24-27(22-20-2)39-44-32(7,8)33(9,10)45-39/h19-20,26-29H,1-2,21-25H2,3-18H3/t26-,27-,28+,29?/m0/s1
InChIKeyMQDAANIEWDOOGD-YAZNYETNSA-N
MW684.19 g/mol
LogP9.16
Rot. Bonds14

About 4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane (PubChem CID 165416681) has the molecular formula C37H68B4O8 and a molecular weight of 684.19 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane
PubChem CID165416681
Molecular FormulaC37H68B4O8
Molecular Weight684.19 g/mol
Exact Mass684.53
IUPAC Name4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane
SMILESC=CC[C@@H](CC(C[C@@H](C[C@H](CC=C)B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C37H68B4O8/c1-19-21-26(38-42-30(3,4)31(5,6)43-38)23-28(40-46-34(11,12)35(13,14)47-40)25-29(41-48-36(15,16)37(17,18)49-41)24-27(22-20-2)39-44-32(7,8)33(9,10)45-39/h19-20,26-29H,1-2,21-25H2,3-18H3/t26-,27-,28+,29?/m0/s1
InChIKeyMQDAANIEWDOOGD-YAZNYETNSA-N
XLogP9.16
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.19
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane (CID 165416681) is 4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane is C=CC[C@@H](CC(C[C@@H](C[C@H](CC=C)B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane?
The InChIKey is MQDAANIEWDOOGD-YAZNYETNSA-N. The full InChI is InChI=1S/C37H68B4O8/c1-19-21-26(38-42-30(3,4)31(5,6)43-38)23-28(40-46-34(11,12)35(13,14)47-40)25-29(41-48-36(15,16)37(17,18)49-41)24-27(22-20-2)39-44-32(7,8)33(9,10)45-39/h19-20,26-29H,1-2,21-25H2,3-18H3/t26-,27-,28+,29?/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane has a molecular weight of 684.19 g/mol, XLogP of 9.16, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(4R,6S,8S,10R)-6,8,10-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)trideca-1,12-dien-4-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 165416681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).