2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H27BO2 — CID 88544661

IUPAC2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=C(C3=CC=CC4C=CC=CC34)CC2)OC1(C)C
InChIInChI=1S/C22H27BO2/c1-21(2)22(3,4)25-23(24-21)18-14-12-17(13-15-18)20-11-7-9-16-8-5-6-10-19(16)20/h5-12,14,16,19H,13,15H2,1-4H3
InChIKeyVSMRUIVSNDMNQZ-UHFFFAOYSA-N
MW334.27 g/mol
LogP5.12
Rot. Bonds2

About 2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 88544661) has the molecular formula C22H27BO2 and a molecular weight of 334.27 g/mol. Its IUPAC name is 2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID88544661
Molecular FormulaC22H27BO2
Molecular Weight334.27 g/mol
Exact Mass334.21
IUPAC Name2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=C(C3=CC=CC4C=CC=CC34)CC2)OC1(C)C
InChIInChI=1S/C22H27BO2/c1-21(2)22(3,4)25-23(24-21)18-14-12-17(13-15-18)20-11-7-9-16-8-5-6-10-19(16)20/h5-12,14,16,19H,13,15H2,1-4H3
InChIKeyVSMRUIVSNDMNQZ-UHFFFAOYSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.27
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 88544661) is 2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CC=C(C3=CC=CC4C=CC=CC34)CC2)OC1(C)C.
What is the InChIKey of 2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VSMRUIVSNDMNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BO2/c1-21(2)22(3,4)25-23(24-21)18-14-12-17(13-15-18)20-11-7-9-16-8-5-6-10-19(16)20/h5-12,14,16,19H,13,15H2,1-4H3.
What are the key properties of 2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 334.27 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4a,8a-dihydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 88544661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).