[2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate

C33H39BO4 — CID 58776555

IUPAC[2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1C)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc(C)c(OC(C)=O)cc1-2
InChIInChI=1S/C33H39BO4/c1-17(2)24-13-25(18(3)4)33(26(14-24)19(5)6)34-29-11-20(7)31(37-22(9)35)15-27(29)28-16-32(38-23(10)36)21(8)12-30(28)34/h11-19H,1-10H3
InChIKeyPOAJFYZZIFDPFF-UHFFFAOYSA-N
MW510.48 g/mol
LogP6.02
Rot. Bonds6

About [2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate

[2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate (PubChem CID 58776555) has the molecular formula C33H39BO4 and a molecular weight of 510.48 g/mol. Its IUPAC name is [2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate
PubChem CID58776555
Molecular FormulaC33H39BO4
Molecular Weight510.48 g/mol
Exact Mass510.29
IUPAC Name[2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1C)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc(C)c(OC(C)=O)cc1-2
InChIInChI=1S/C33H39BO4/c1-17(2)24-13-25(18(3)4)33(26(14-24)19(5)6)34-29-11-20(7)31(37-22(9)35)15-27(29)28-16-32(38-23(10)36)21(8)12-30(28)34/h11-19H,1-10H3
InChIKeyPOAJFYZZIFDPFF-UHFFFAOYSA-N
XLogP6.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate?
The IUPAC name of [2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate (CID 58776555) is [2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate.
What is the SMILES notation for [2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate?
The canonical SMILES for [2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate is CC(=O)Oc1cc2c(cc1C)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc(C)c(OC(C)=O)cc1-2.
What is the InChIKey of [2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate?
The InChIKey is POAJFYZZIFDPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39BO4/c1-17(2)24-13-25(18(3)4)33(26(14-24)19(5)6)34-29-11-20(7)31(37-22(9)35)15-27(29)28-16-32(38-23(10)36)21(8)12-30(28)34/h11-19H,1-10H3.
What are the key properties of [2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate?
[2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate has a molecular weight of 510.48 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3,7-dimethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborol-8-yl] acetate is sourced from PubChem (CID 58776555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).