[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate

C33H34FN3O11 — CID 57382192

IUPAC[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate
SMILESCOc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)[C@H](CC(C)C)NC(=O)Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C33H34FN3O11/c1-15(2)5-21(35-26(38)12-37-11-20(34)30(39)36-33(37)42)31(40)48-29-24(43-3)8-17(9-25(29)44-4)27-19-10-23-22(46-14-47-23)7-16(19)6-18-13-45-32(41)28(18)27/h7-11,15,18,21,27-28H,5-6,12-14H2,1-4H3,(H,35,38)(H,36,39,42)/t18-,21-,27+,28-/m0/s1
InChIKeyAPXWNYQEDJHMSO-KBXMROSLSA-N
MW667.64 g/mol
LogP2.04
Rot. Bonds10

About [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate

[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate (PubChem CID 57382192) has the molecular formula C33H34FN3O11 and a molecular weight of 667.64 g/mol. Its IUPAC name is [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate
PubChem CID57382192
Molecular FormulaC33H34FN3O11
Molecular Weight667.64 g/mol
Exact Mass667.22
IUPAC Name[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate
SMILESCOc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)[C@H](CC(C)C)NC(=O)Cn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C33H34FN3O11/c1-15(2)5-21(35-26(38)12-37-11-20(34)30(39)36-33(37)42)31(40)48-29-24(43-3)8-17(9-25(29)44-4)27-19-10-23-22(46-14-47-23)7-16(19)6-18-13-45-32(41)28(18)27/h7-11,15,18,21,27-28H,5-6,12-14H2,1-4H3,(H,35,38)(H,36,39,42)/t18-,21-,27+,28-/m0/s1
InChIKeyAPXWNYQEDJHMSO-KBXMROSLSA-N
XLogP2.04
TPSA173.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.64
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] N-phenylcarbamate
CID 10141899
[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2S,3R)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxybutanoate
CID 11629308
CID 52941740
CID 52941740
(5R,5aR)-5-(3,4-dihydroxy-5-methoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 10429221
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 68740894
2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 127042594
methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate
CID 11123318
[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate
CID 10146529
5-[4-[2-(4-aminophenyl)ethyl]-3,5-dimethoxyphenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 171535272
(5R,5aR,8aR)-5-(2-methoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 139235908
(3aS,4R,9aR)-6,7-dihydroxy-4-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
CID 10937909
6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
CID 10833898

Frequently Asked Questions

What is the IUPAC name of [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate?
The IUPAC name of [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate (CID 57382192) is [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate?
The canonical SMILES for [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate is COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)[C@H](CC(C)C)NC(=O)Cn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate?
The InChIKey is APXWNYQEDJHMSO-KBXMROSLSA-N. The full InChI is InChI=1S/C33H34FN3O11/c1-15(2)5-21(35-26(38)12-37-11-20(34)30(39)36-33(37)42)31(40)48-29-24(43-3)8-17(9-25(29)44-4)27-19-10-23-22(46-14-47-23)7-16(19)6-18-13-45-32(41)28(18)27/h7-11,15,18,21,27-28H,5-6,12-14H2,1-4H3,(H,35,38)(H,36,39,42)/t18-,21-,27+,28-/m0/s1.
What are the key properties of [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate?
[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate has a molecular weight of 667.64 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (2S)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 57382192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).