4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one

C27H27BO8 — CID 156626860

IUPAC4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one
SMILESCC1(C)OB(c2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)OC1(C)C
InChIInChI=1S/C27H27BO8/c1-26(2)27(3,4)36-28(35-26)24-18-8-16(11-30)15(10-29)7-17(18)22(23-19(24)12-32-25(23)31)14-5-6-20-21(9-14)34-13-33-20/h5-9,29-30H,10-13H2,1-4H3
InChIKeyPTFDAKWKPNKMTF-UHFFFAOYSA-N
MW490.32 g/mol
LogP3.19
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one

4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one (PubChem CID 156626860) has the molecular formula C27H27BO8 and a molecular weight of 490.32 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one
PubChem CID156626860
Molecular FormulaC27H27BO8
Molecular Weight490.32 g/mol
Exact Mass490.18
IUPAC Name4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one
SMILESCC1(C)OB(c2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)OC1(C)C
InChIInChI=1S/C27H27BO8/c1-26(2)27(3,4)36-28(35-26)24-18-8-16(11-30)15(10-29)7-17(18)22(23-19(24)12-32-25(23)31)14-5-6-20-21(9-14)34-13-33-20/h5-9,29-30H,10-13H2,1-4H3
InChIKeyPTFDAKWKPNKMTF-UHFFFAOYSA-N
XLogP3.19
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.32
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one with MolForge

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Related Compounds

9-(1,3-Benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one
CID 100492
Helioxanthin
CID 177023
Cleistanthin A
CID 4485134
Taiwanin C
CID 363127
Justicidin B
CID 442882
Taiwanin E
CID 493164
Cleistanthin
CID 44563408
Polygamain
CID 156202
Justicidin A
CID 159982
Justicidin E
CID 363128
Retrojusticidin B
CID 460888
Acetyldiphyllin
CID 1760987

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one (CID 156626860) is 4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one is CC1(C)OB(c2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)OC1(C)C.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is PTFDAKWKPNKMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BO8/c1-26(2)27(3,4)36-28(35-26)24-18-8-16(11-30)15(10-29)7-17(18)22(23-19(24)12-32-25(23)31)14-5-6-20-21(9-14)34-13-33-20/h5-9,29-30H,10-13H2,1-4H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one?
4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 490.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 156626860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).