methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

C19H23F2NO9 — CID 158126618

IUPACmethyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESC#CCCC(=O)O[C@@H](C1OC(F)(C(=O)OC)C(F)C2OC(=O)NC21)[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H23F2NO9/c1-5-6-7-10(23)28-12(9-8-27-18(2,3)30-9)13-11-14(29-17(25)22-11)15(20)19(21,31-13)16(24)26-4/h1,9,11-15H,6-8H2,2-4H3,(H,22,25)/t9-,11?,12-,13?,14?,15?,19?/m1/s1
InChIKeyFSGGRXQPNKCLMD-USNFKMPUSA-N
MW447.39 g/mol
LogP0.52
Rot. Bonds6

About methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 158126618) has the molecular formula C19H23F2NO9 and a molecular weight of 447.39 g/mol. Its IUPAC name is methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID158126618
Molecular FormulaC19H23F2NO9
Molecular Weight447.39 g/mol
Exact Mass447.13
IUPAC Namemethyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESC#CCCC(=O)O[C@@H](C1OC(F)(C(=O)OC)C(F)C2OC(=O)NC21)[C@H]1COC(C)(C)O1
InChIInChI=1S/C19H23F2NO9/c1-5-6-7-10(23)28-12(9-8-27-18(2,3)30-9)13-11-14(29-17(25)22-11)15(20)19(21,31-13)16(24)26-4/h1,9,11-15H,6-8H2,2-4H3,(H,22,25)/t9-,11?,12-,13?,14?,15?,19?/m1/s1
InChIKeyFSGGRXQPNKCLMD-USNFKMPUSA-N
XLogP0.52
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 118300219
methyl 4-[(1R,2R)-2,3-dihydroxy-1-(prop-2-ynylcarbamoyloxy)propyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 118303375
[(R)-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate
CID 100983038
methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4-methyl-5-(2-oxohex-5-ynyl)oxane-2-carboxylate
CID 157201381
2-[(4S,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 24814903
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771
[(R)-[(3aR,6R,6aR)-4-(dichloromethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate
CID 10340735
tert-butyl (4R)-4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]-2,5-dioxoimidazolidine-1-carboxylate
CID 25179240
methyl (1R,2S,6R,7S,8R)-4,4-dimethyl-10-oxo-3,5,9-trioxa-11-azatricyclo[6.3.0.02,6]undecane-7-carboxylate
CID 10244169
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
CID 12927276

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 158126618) is methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate is C#CCCC(=O)O[C@@H](C1OC(F)(C(=O)OC)C(F)C2OC(=O)NC21)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is FSGGRXQPNKCLMD-USNFKMPUSA-N. The full InChI is InChI=1S/C19H23F2NO9/c1-5-6-7-10(23)28-12(9-8-27-18(2,3)30-9)13-11-14(29-17(25)22-11)15(20)19(21,31-13)16(24)26-4/h1,9,11-15H,6-8H2,2-4H3,(H,22,25)/t9-,11?,12-,13?,14?,15?,19?/m1/s1.
What are the key properties of methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 447.39 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-pent-4-ynoyloxymethyl]-6,7-difluoro-2-oxo-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 158126618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).