dipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate

C18H31BO6 — CID 102005643

IUPACdipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
SMILESCCCCC[C@@H]1C[C@H]1B1OC(C(=O)OC(C)C)C(C(=O)OC(C)C)O1
InChIInChI=1S/C18H31BO6/c1-6-7-8-9-13-10-14(13)19-24-15(17(20)22-11(2)3)16(25-19)18(21)23-12(4)5/h11-16H,6-10H2,1-5H3/t13-,14-,15?,16?/m1/s1
InChIKeyPZXWGHCSTMSRAY-WXLSXGNJSA-N
MW354.25 g/mol
LogP3.13
Rot. Bonds9

About dipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate

dipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate (PubChem CID 102005643) has the molecular formula C18H31BO6 and a molecular weight of 354.25 g/mol. Its IUPAC name is dipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
PubChem CID102005643
Molecular FormulaC18H31BO6
Molecular Weight354.25 g/mol
Exact Mass354.22
IUPAC Namedipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
SMILESCCCCC[C@@H]1C[C@H]1B1OC(C(=O)OC(C)C)C(C(=O)OC(C)C)O1
InChIInChI=1S/C18H31BO6/c1-6-7-8-9-13-10-14(13)19-24-15(17(20)22-11(2)3)16(25-19)18(21)23-12(4)5/h11-16H,6-10H2,1-5H3/t13-,14-,15?,16?/m1/s1
InChIKeyPZXWGHCSTMSRAY-WXLSXGNJSA-N
XLogP3.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
The IUPAC name of dipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate (CID 102005643) is dipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate is CCCCC[C@@H]1C[C@H]1B1OC(C(=O)OC(C)C)C(C(=O)OC(C)C)O1.
What is the InChIKey of dipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
The InChIKey is PZXWGHCSTMSRAY-WXLSXGNJSA-N. The full InChI is InChI=1S/C18H31BO6/c1-6-7-8-9-13-10-14(13)19-24-15(17(20)22-11(2)3)16(25-19)18(21)23-12(4)5/h11-16H,6-10H2,1-5H3/t13-,14-,15?,16?/m1/s1.
What are the key properties of dipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate?
dipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate has a molecular weight of 354.25 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[(1R,2R)-2-pentylcyclopropyl]-1,3,2-dioxaborolane-4,5-dicarboxylate is sourced from PubChem (CID 102005643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).