ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate

C21H29NO9 — CID 20759893

IUPACethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)OCc1ccccc1)C(O)C1OC(OC)C2OC(C)(C)OC21
InChIInChI=1S/C21H29NO9/c1-5-27-18(24)13(22-20(25)28-11-12-9-7-6-8-10-12)14(23)15-16-17(19(26-4)29-15)31-21(2,3)30-16/h6-10,13-17,19,23H,5,11H2,1-4H3,(H,22,25)
InChIKeyWYIYDYQFELWQLI-UHFFFAOYSA-N
MW439.46 g/mol
LogP1.10
Rot. Bonds8

About ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate

ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 20759893) has the molecular formula C21H29NO9 and a molecular weight of 439.46 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID20759893
Molecular FormulaC21H29NO9
Molecular Weight439.46 g/mol
Exact Mass439.18
IUPAC Nameethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)OCc1ccccc1)C(O)C1OC(OC)C2OC(C)(C)OC21
InChIInChI=1S/C21H29NO9/c1-5-27-18(24)13(22-20(25)28-11-12-9-7-6-8-10-12)14(23)15-16-17(19(26-4)29-15)31-21(2,3)30-16/h6-10,13-17,19,23H,5,11H2,1-4H3,(H,22,25)
InChIKeyWYIYDYQFELWQLI-UHFFFAOYSA-N
XLogP1.10
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

ethyl (2S,3R)-3-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 158371618
benzyl N-[(R)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(furan-2-yl)methyl]carbamate
CID 10716146
benzyl N-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl)amino]carbamate
CID 22992070
methyl (3R)-3-[[(3S)-3-[[(3R)-3-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(3S)-3-[[(3R)-3-[[(3S)-3-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]amino]-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]amino]propanoyl]amino]-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]amino]-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
CID 25171352
benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate
CID 102173031
ethyl 2-amino-3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)propanoate
CID 20759889
(1R)-1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanol
CID 100964347
methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate
CID 10673229
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanol
CID 10892681
ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 101131913
benzyl N-[(1S)-2-hydroxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]carbamate
CID 11101929
methyl (3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 25170512

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate (CID 20759893) is ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)C(NC(=O)OCc1ccccc1)C(O)C1OC(OC)C2OC(C)(C)OC21.
What is the InChIKey of ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is WYIYDYQFELWQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO9/c1-5-27-18(24)13(22-20(25)28-11-12-9-7-6-8-10-12)14(23)15-16-17(19(26-4)29-15)31-21(2,3)30-16/h6-10,13-17,19,23H,5,11H2,1-4H3,(H,22,25).
What are the key properties of ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate?
ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 439.46 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 20759893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).