4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane

C27H25BO3 — CID 170902506

IUPAC4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)c2oc3c(ccc4ccc5ccccc5c43)c12
InChIInChI=1S/C27H25BO3/c1-16-10-15-21(28-30-26(2,3)27(4,5)31-28)25-22(16)20-14-13-18-12-11-17-8-6-7-9-19(17)23(18)24(20)29-25/h6-15H,1-5H3
InChIKeyVBIVGDITECKYSJ-UHFFFAOYSA-N
MW408.31 g/mol
LogP6.50
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane (PubChem CID 170902506) has the molecular formula C27H25BO3 and a molecular weight of 408.31 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane
PubChem CID170902506
Molecular FormulaC27H25BO3
Molecular Weight408.31 g/mol
Exact Mass408.19
IUPAC Name4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)c2oc3c(ccc4ccc5ccccc5c43)c12
InChIInChI=1S/C27H25BO3/c1-16-10-15-21(28-30-26(2,3)27(4,5)31-28)25-22(16)20-14-13-18-12-11-17-8-6-7-9-19(17)23(18)24(20)29-25/h6-15H,1-5H3
InChIKeyVBIVGDITECKYSJ-UHFFFAOYSA-N
XLogP6.50
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.31
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

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8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 162211794
4,4,5,5-tetramethyl-2-(4-methyldibenzofuran-1-yl)-1,3,2-dioxaborolane
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4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane
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16-oxaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 118131021
6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene
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5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
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CID 161053768
CID 161053768

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane (CID 170902506) is 4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane is Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2oc3c(ccc4ccc5ccccc5c43)c12.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane?
The InChIKey is VBIVGDITECKYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BO3/c1-16-10-15-21(28-30-26(2,3)27(4,5)31-28)25-22(16)20-14-13-18-12-11-17-8-6-7-9-19(17)23(18)24(20)29-25/h6-15H,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane has a molecular weight of 408.31 g/mol, XLogP of 6.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 170902506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).