4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one

C25H33BO6 — CID 11080684

IUPAC4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one
SMILESCOc1cc(C(C)(C)[C@H](/C=C/B2OC(C)(C)C(C)(C)O2)OCc2ccccc2)oc(=O)c1
InChIInChI=1S/C25H33BO6/c1-23(2,21-15-19(28-7)16-22(27)30-21)20(29-17-18-11-9-8-10-12-18)13-14-26-31-24(3,4)25(5,6)32-26/h8-16,20H,17H2,1-7H3/b14-13+/t20-/m0/s1
InChIKeyICNOYWJSVNCNKD-AIGDTVQASA-N
MW440.35 g/mol
LogP4.70
Rot. Bonds8

About 4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one

4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one (PubChem CID 11080684) has the molecular formula C25H33BO6 and a molecular weight of 440.35 g/mol. Its IUPAC name is 4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one
PubChem CID11080684
Molecular FormulaC25H33BO6
Molecular Weight440.35 g/mol
Exact Mass440.24
IUPAC Name4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one
SMILESCOc1cc(C(C)(C)[C@H](/C=C/B2OC(C)(C)C(C)(C)O2)OCc2ccccc2)oc(=O)c1
InChIInChI=1S/C25H33BO6/c1-23(2,21-15-19(28-7)16-22(27)30-21)20(29-17-18-11-9-8-10-12-18)13-14-26-31-24(3,4)25(5,6)32-26/h8-16,20H,17H2,1-7H3/b14-13+/t20-/m0/s1
InChIKeyICNOYWJSVNCNKD-AIGDTVQASA-N
XLogP4.70
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-6-[(3S,4E,6E,8S,9E,12R)-2,6,8,10,12-pentamethyl-3-phenylmethoxyoctadeca-4,6,9-trien-2-yl]pyran-2-one
CID 11731322
4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane
CID 102178765
benzyl N-[3-(3-chloro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812721
2-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574007
N-methyl-2-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine
CID 174355745
4-hydroxy-6-(2-methyl-3-phenylmethoxypent-4-yn-2-yl)-2-oxopyran-3-carboxylic acid
CID 54678467
1-methoxy-3,5-bis(phenylmethoxymethyl)benzene
CID 22899511
2-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102523511
(E)-5,5-dimethyl-4-phenylmethoxyhex-2-en-1-ol
CID 139252353
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
2,2-dimethyl-5-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168597904
[(1R)-2-(3-methoxyphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-dimethyl-phenylsilane
CID 71561091

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one?
The IUPAC name of 4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one (CID 11080684) is 4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one.
What is the SMILES notation for 4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one?
The canonical SMILES for 4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one is COc1cc(C(C)(C)[C@H](/C=C/B2OC(C)(C)C(C)(C)O2)OCc2ccccc2)oc(=O)c1.
What is the InChIKey of 4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one?
The InChIKey is ICNOYWJSVNCNKD-AIGDTVQASA-N. The full InChI is InChI=1S/C25H33BO6/c1-23(2,21-15-19(28-7)16-22(27)30-21)20(29-17-18-11-9-8-10-12-18)13-14-26-31-24(3,4)25(5,6)32-26/h8-16,20H,17H2,1-7H3/b14-13+/t20-/m0/s1.
What are the key properties of 4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one?
4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one has a molecular weight of 440.35 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[(E,3S)-2-methyl-3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]pyran-2-one is sourced from PubChem (CID 11080684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).