methyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate

C29H56O7Si2 — CID 101451604

IUPACmethyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate
SMILESCCCCCCC[C@H]1OC2(C(=O)OC)OCC(=O)C2[C@@H](O[Si](CC)(CC)CC)[C@]1(C)O[Si](CC)(CC)CC
InChIInChI=1S/C29H56O7Si2/c1-10-17-18-19-20-21-24-28(8,36-38(14-5,15-6)16-7)26(35-37(11-2,12-3)13-4)25-23(30)22-33-29(25,34-24)27(31)32-9/h24-26H,10-22H2,1-9H3/t24-,25?,26-,28-,29?/m1/s1
InChIKeyWJJBZLSHKZFATC-PYZONJPTSA-N
MW572.93 g/mol
LogP7.00
Rot. Bonds17

About methyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate

methyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate (PubChem CID 101451604) has the molecular formula C29H56O7Si2 and a molecular weight of 572.93 g/mol. Its IUPAC name is methyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate
PubChem CID101451604
Molecular FormulaC29H56O7Si2
Molecular Weight572.93 g/mol
Exact Mass572.36
IUPAC Namemethyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate
SMILESCCCCCCC[C@H]1OC2(C(=O)OC)OCC(=O)C2[C@@H](O[Si](CC)(CC)CC)[C@]1(C)O[Si](CC)(CC)CC
InChIInChI=1S/C29H56O7Si2/c1-10-17-18-19-20-21-24-28(8,36-38(14-5,15-6)16-7)26(35-37(11-2,12-3)13-4)25-23(30)22-33-29(25,34-24)27(31)32-9/h24-26H,10-22H2,1-9H3/t24-,25?,26-,28-,29?/m1/s1
InChIKeyWJJBZLSHKZFATC-PYZONJPTSA-N
XLogP7.00
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.93
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate with MolForge

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Related Compounds

methyl (1S,2S,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759245
methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
CID 23631142
ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 46900163
methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 135015988
methyl (2R)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 135015991
methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate
CID 135020846
(1R,3S,7R,8R,9S,13S,14R,17R)-13-methoxy-8-(methoxymethoxy)-9,13,17-trimethyl-17-triethylsilyloxy-6,18-dioxatricyclo[12.3.1.03,7]octadecan-5-one
CID 135025771
ethyl (1R,2R,5R,6R,7R,8R,10R)-1,5-dimethyl-7,10-bis(triethylsilyloxy)-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 139255193
dimethyl (4R,5R)-2,2-dimethyl-4-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932018
ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 168333537
[4-[Tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)oxan-3-yl] acetate
CID 59917219
dimethyl (2S,3S)-2,3-dihydroxy-2-[(4R,5S)-5-[(4R)-2-[hydroxy(dimethyl)silyl]-2,6,8-trimethylnonan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanedioate
CID 68363366

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate?
The IUPAC name of methyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate (CID 101451604) is methyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate.
What is the SMILES notation for methyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate?
The canonical SMILES for methyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate is CCCCCCC[C@H]1OC2(C(=O)OC)OCC(=O)C2[C@@H](O[Si](CC)(CC)CC)[C@]1(C)O[Si](CC)(CC)CC.
What is the InChIKey of methyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate?
The InChIKey is WJJBZLSHKZFATC-PYZONJPTSA-N. The full InChI is InChI=1S/C29H56O7Si2/c1-10-17-18-19-20-21-24-28(8,36-38(14-5,15-6)16-7)26(35-37(11-2,12-3)13-4)25-23(30)22-33-29(25,34-24)27(31)32-9/h24-26H,10-22H2,1-9H3/t24-,25?,26-,28-,29?/m1/s1.
What are the key properties of methyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate?
methyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate has a molecular weight of 572.93 g/mol, XLogP of 7.00, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate is sourced from PubChem (CID 101451604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).