7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one

C18H23BO5 — CID 170802061

IUPAC7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one
SMILESCC1(C)OB(C(=Cc2ccc3c(c2)OCCC3=O)CO)OC1(C)C
InChIInChI=1S/C18H23BO5/c1-17(2)18(3,4)24-19(23-17)13(11-20)9-12-5-6-14-15(21)7-8-22-16(14)10-12/h5-6,9-10,20H,7-8,11H2,1-4H3
InChIKeyIFXIXMQAXNXSNL-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.66
Rot. Bonds3

About 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one

7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one (PubChem CID 170802061) has the molecular formula C18H23BO5 and a molecular weight of 330.19 g/mol. Its IUPAC name is 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one
PubChem CID170802061
Molecular FormulaC18H23BO5
Molecular Weight330.19 g/mol
Exact Mass330.16
IUPAC Name7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one
SMILESCC1(C)OB(C(=Cc2ccc3c(c2)OCCC3=O)CO)OC1(C)C
InChIInChI=1S/C18H23BO5/c1-17(2)18(3,4)24-19(23-17)13(11-20)9-12-5-6-14-15(21)7-8-22-16(14)10-12/h5-6,9-10,20H,7-8,11H2,1-4H3
InChIKeyIFXIXMQAXNXSNL-UHFFFAOYSA-N
XLogP2.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one
CID 170806948
3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenanthrene-9,10-dione
CID 170802333
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 121004997
3-(9,9-dimethylfluoren-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802322
3-(4-ethenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800993
7-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,4-dihydro-2H-naphthalen-1-one
CID 170806950
3-(4-bromo-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802351
2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170801788
2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170801540
3-(3-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802337
3-(4-fluoro-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801336
3-[4-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801280

Frequently Asked Questions

What is the IUPAC name of 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one (CID 170802061) is 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one is CC1(C)OB(C(=Cc2ccc3c(c2)OCCC3=O)CO)OC1(C)C.
What is the InChIKey of 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one?
The InChIKey is IFXIXMQAXNXSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BO5/c1-17(2)18(3,4)24-19(23-17)13(11-20)9-12-5-6-14-15(21)7-8-22-16(14)10-12/h5-6,9-10,20H,7-8,11H2,1-4H3.
What are the key properties of 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one?
7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one has a molecular weight of 330.19 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 170802061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).