methyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate

C22H24N2O7 — CID 11883255

IUPACmethyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
SMILESCOC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H24N2O7/c1-27-19(25)13-28-18-12-30-20-17(11-29-21(18)20)24-22(26)23-14-7-9-16(10-8-14)31-15-5-3-2-4-6-15/h2-10,17-18,20-21H,11-13H2,1H3,(H2,23,24,26)/t17-,18+,20+,21+/m0/s1
InChIKeyGFPOQFJDEZTACD-UYWIDEMCSA-N
MW428.44 g/mol
LogP2.32
Rot. Bonds7

About methyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate

methyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate (PubChem CID 11883255) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
PubChem CID11883255
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Namemethyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
SMILESCOC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H24N2O7/c1-27-19(25)13-28-18-12-30-20-17(11-29-21(18)20)24-22(26)23-14-7-9-16(10-8-14)31-15-5-3-2-4-6-15/h2-10,17-18,20-21H,11-13H2,1H3,(H2,23,24,26)/t17-,18+,20+,21+/m0/s1
InChIKeyGFPOQFJDEZTACD-UYWIDEMCSA-N
XLogP2.32
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate with MolForge

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Related Compounds

[(3S,3aS,6S,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 162850772
1-[(3R,3aR,6R,6aR)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 163039885
1-(6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 73132959
[(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 11884095
methyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 11883252
1-[(3S,3aR,6S,6aR)-3-[[4-(furan-2-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-phenoxyphenyl)urea
CID 11943010
1-[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-phenoxyphenyl)urea
CID 38345754
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 11886490
2-methoxy-N-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)acetamide
CID 73134732
[(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884163
[(3S,3aR,6R,6aS)-3-(furan-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 11884020
[(3R,3aR,6R,6aR)-3-[(4-acetylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 163167399

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate?
The IUPAC name of methyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate (CID 11883255) is methyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate is COC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of methyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate?
The InChIKey is GFPOQFJDEZTACD-UYWIDEMCSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-27-19(25)13-28-18-12-30-20-17(11-29-21(18)20)24-22(26)23-14-7-9-16(10-8-14)31-15-5-3-2-4-6-15/h2-10,17-18,20-21H,11-13H2,1H3,(H2,23,24,26)/t17-,18+,20+,21+/m0/s1.
What are the key properties of methyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate?
methyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate has a molecular weight of 428.44 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,3aR,6R,6aS)-3-[(4-phenoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate is sourced from PubChem (CID 11883255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).