2-[3-(1-adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H33BO2 — CID 158895926

IUPAC2-[3-(1-adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1=C(B2OC(C)(C)C(C)(C)O2)C=CC1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33BO2/c1-14-18(22-11-15-8-16(12-22)10-17(9-15)13-22)6-7-19(14)23-24-20(2,3)21(4,5)25-23/h6-7,15-18H,8-13H2,1-5H3
InChIKeyIZWMXTDKSFALRA-UHFFFAOYSA-N
MW340.32 g/mol
LogP5.34
Rot. Bonds2

About 2-[3-(1-adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(1-adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158895926) has the molecular formula C22H33BO2 and a molecular weight of 340.32 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(1-adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID158895926
Molecular FormulaC22H33BO2
Molecular Weight340.32 g/mol
Exact Mass340.26
IUPAC Name2-[3-(1-adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1=C(B2OC(C)(C)C(C)(C)O2)C=CC1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33BO2/c1-14-18(22-11-15-8-16(12-22)10-17(9-15)13-22)6-7-19(14)23-24-20(2,3)21(4,5)25-23/h6-7,15-18H,8-13H2,1-5H3
InChIKeyIZWMXTDKSFALRA-UHFFFAOYSA-N
XLogP5.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.32
LogP ≤ 55.34
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-(2,7-Ditert-butyl-8,10b-dihydropyren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162419251
2-[(E)-3-(1-adamantyl)prop-2-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164673330
4,4,5,5-tetramethyl-2-[(3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,3,2-dioxaborolane
CID 89817078
2-(9,9-Dimethyl-3,4,4b,8a-tetrahydrofluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163669723
4,4,5,5-Tetramethyl-2-[4-(10-methyl-1,2,8a,9,9a,10a-hexahydroanthracen-9-yl)cyclohex-3-en-1-yl]-1,3,2-dioxaborolane
CID 163706632
2-[4-[4-[4-(Cyclohexa-1,5-dien-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163740182
4,4,5,5-Tetramethyl-2-(1-tricyclo[3.3.1.13,7]dec-2-enyl)-1,3,2-dioxaborolane
CID 163978383
2-[(1R,5R)-5-cyclohexa-2,4-dien-1-yl-3-[(1S)-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 173588511
4,4,5,5-tetramethyl-2-(3,7,7-trimethyl-5,6,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane
CID 176893163
4,4,5,5-tetramethyl-2-(3,5,5-trimethyl-6,7,8,8a-tetrahydro-1H-naphthalen-2-yl)-1,3,2-dioxaborolane
CID 176893167
2-[2-(2-Adamantylidene)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132520609

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(1-adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158895926) is 2-[3-(1-adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(1-adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(1-adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1=C(B2OC(C)(C)C(C)(C)O2)C=CC1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[3-(1-adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IZWMXTDKSFALRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BO2/c1-14-18(22-11-15-8-16(12-22)10-17(9-15)13-22)6-7-19(14)23-24-20(2,3)21(4,5)25-23/h6-7,15-18H,8-13H2,1-5H3.
What are the key properties of 2-[3-(1-adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(1-adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 340.32 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyl)-2-methylcyclopenta-1,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158895926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).