2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H25BO2 — CID 138969780

IUPAC2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=C[C@@H]3CCCC[C@H]23)OC1(C)C
InChIInChI=1S/C16H25BO2/c1-15(2)16(3,4)19-17(18-15)14-11-7-9-12-8-5-6-10-13(12)14/h7,9,11-13H,5-6,8,10H2,1-4H3/t12-,13-/m0/s1
InChIKeyOTLQOEPYLBVSCP-STQMWFEESA-N
MW260.19 g/mol
LogP3.92
Rot. Bonds1

About 2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 138969780) has the molecular formula C16H25BO2 and a molecular weight of 260.19 g/mol. Its IUPAC name is 2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID138969780
Molecular FormulaC16H25BO2
Molecular Weight260.19 g/mol
Exact Mass260.19
IUPAC Name2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=C[C@@H]3CCCC[C@H]23)OC1(C)C
InChIInChI=1S/C16H25BO2/c1-15(2)16(3,4)19-17(18-15)14-11-7-9-12-8-5-6-10-13(12)14/h7,9,11-13H,5-6,8,10H2,1-4H3/t12-,13-/m0/s1
InChIKeyOTLQOEPYLBVSCP-STQMWFEESA-N
XLogP3.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5,5-difluoro-1-methyl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123658778
2-(8,8-difluoro-4-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164008442
2-[(E)-3-cyclohexylprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102346248
2-[(Z)-3-cyclohexylprop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102493049
2-[(E)-3-cyclohexylbut-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102523471
2-[(E)-2-cyclohexylbut-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102523473
2-[(Z)-1-cyclohexylbut-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135053484
2-[(E)-1-cyclohexylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135086327
2-[(1R,6E)-1-cyclohexyl-6-ethylidenecyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138968672
2-[(2E,4E)-5-cyclohexylpenta-2,4-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139124851
2-[(E,2S)-2-cyclohexylnon-3-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176433724
2-[(1E,3E)-5-cyclohexyl-4-fluoropenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102380425

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 138969780) is 2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CC=C[C@@H]3CCCC[C@H]23)OC1(C)C.
What is the InChIKey of 2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OTLQOEPYLBVSCP-STQMWFEESA-N. The full InChI is InChI=1S/C16H25BO2/c1-15(2)16(3,4)19-17(18-15)14-11-7-9-12-8-5-6-10-13(12)14/h7,9,11-13H,5-6,8,10H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of 2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 260.19 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 138969780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).