methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C18H31BO4 — CID 140644354

IUPACmethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1CCCC2CCC(B3OC(C)(C)C(C)(C)O3)CC21
InChIInChI=1S/C18H31BO4/c1-17(2)18(3,4)23-19(22-17)13-10-9-12-7-6-8-14(15(12)11-13)16(20)21-5/h12-15H,6-11H2,1-5H3
InChIKeyFOXSRRFMYNHLBN-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.84
Rot. Bonds2

About methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 140644354) has the molecular formula C18H31BO4 and a molecular weight of 322.25 g/mol. Its IUPAC name is methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID140644354
Molecular FormulaC18H31BO4
Molecular Weight322.25 g/mol
Exact Mass322.23
IUPAC Namemethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1CCCC2CCC(B3OC(C)(C)C(C)(C)O3)CC21
InChIInChI=1S/C18H31BO4/c1-17(2)18(3,4)23-19(22-17)13-10-9-12-7-6-8-14(15(12)11-13)16(20)21-5/h12-15H,6-11H2,1-5H3
InChIKeyFOXSRRFMYNHLBN-UHFFFAOYSA-N
XLogP3.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 140644354) is methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is COC(=O)C1CCCC2CCC(B3OC(C)(C)C(C)(C)O3)CC21.
What is the InChIKey of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is FOXSRRFMYNHLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BO4/c1-17(2)18(3,4)23-19(22-17)13-10-9-12-7-6-8-14(15(12)11-13)16(20)21-5/h12-15H,6-11H2,1-5H3.
What are the key properties of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 322.25 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 140644354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).