(2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one

C20H25NO7 — CID 102268013

IUPAC(2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one
SMILESCOc1ccc(NC([C@@H]2C=CC(=O)O2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)cc1
InChIInChI=1S/C20H25NO7/c1-20(2)27-18-17(24-4)16(26-19(18)28-20)15(13-9-10-14(22)25-13)21-11-5-7-12(23-3)8-6-11/h5-10,13,15-19,21H,1-4H3/t13-,15?,16+,17-,18+,19+/m0/s1
InChIKeyFIYMJXBICDSYAV-HJFJUSSOSA-N
MW391.42 g/mol
LogP1.85
Rot. Bonds6

About (2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one

(2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one (PubChem CID 102268013) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is (2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one
PubChem CID102268013
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Name(2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one
SMILESCOc1ccc(NC([C@@H]2C=CC(=O)O2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)cc1
InChIInChI=1S/C20H25NO7/c1-20(2)27-18-17(24-4)16(26-19(18)28-20)15(13-9-10-14(22)25-13)21-11-5-7-12(23-3)8-6-11/h5-10,13,15-19,21H,1-4H3/t13-,15?,16+,17-,18+,19+/m0/s1
InChIKeyFIYMJXBICDSYAV-HJFJUSSOSA-N
XLogP1.85
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one 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

N-[1-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-nitroethyl]-4-methoxyaniline
CID 78137850
(3aR,5R,6S,6aR)-6-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250823
(2S)-2-[(R)-(4-bromoanilino)-(2,4-dimethoxyphenyl)methyl]-2H-furan-5-one
CID 134839260
1-[(2S)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-[(2R)-2-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]benzimidazol-2-one
CID 129440729
methyl 3-amino-3-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate
CID 23599628
(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11580196
(3aR,5R,6S,6aR)-5-[(1R)-1,2-bis[(4-methoxyphenyl)methoxy]ethyl]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 100990462
ethyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate
CID 22211098
(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methoxyethanol
CID 54436212
methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 71489337
(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid
CID 11590003
[(E)-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino] N-(4-methoxyphenyl)carbamate
CID 11712920

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one (CID 102268013) is (2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one is COc1ccc(NC([C@@H]2C=CC(=O)O2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC)cc1.
What is the InChIKey of (2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one?
The InChIKey is FIYMJXBICDSYAV-HJFJUSSOSA-N. The full InChI is InChI=1S/C20H25NO7/c1-20(2)27-18-17(24-4)16(26-19(18)28-20)15(13-9-10-14(22)25-13)21-11-5-7-12(23-3)8-6-11/h5-10,13,15-19,21H,1-4H3/t13-,15?,16+,17-,18+,19+/m0/s1.
What are the key properties of (2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one?
(2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one has a molecular weight of 391.42 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(4-methoxyanilino)methyl]-2H-furan-5-one is sourced from PubChem (CID 102268013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).