methyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate

C20H32O8 — CID 134872878

IUPACmethyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate
SMILESCOC(=O)[C@H](O)[C@@H](/C=C1\[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1COC(C)(C)O1)C(C)C
InChIInChI=1S/C20H32O8/c1-10(2)11(14(21)17(22)23-7)8-12-15(13-9-24-19(3,4)26-13)25-18-16(12)27-20(5,6)28-18/h8,10-11,13-16,18,21H,9H2,1-7H3/b12-8-/t11-,13?,14+,15-,16+,18+/m0/s1
InChIKeyDBDHHBVIIMIWKY-UYPIQXPHSA-N
MW400.47 g/mol
LogP1.75
Rot. Bonds5

About methyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate

methyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate (PubChem CID 134872878) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is methyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate
PubChem CID134872878
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Namemethyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate
SMILESCOC(=O)[C@H](O)[C@@H](/C=C1\[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1COC(C)(C)O1)C(C)C
InChIInChI=1S/C20H32O8/c1-10(2)11(14(21)17(22)23-7)8-12-15(13-9-24-19(3,4)26-13)25-18-16(12)27-20(5,6)28-18/h8,10-11,13-16,18,21H,9H2,1-7H3/b12-8-/t11-,13?,14+,15-,16+,18+/m0/s1
InChIKeyDBDHHBVIIMIWKY-UYPIQXPHSA-N
XLogP1.75
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate with MolForge

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Related Compounds

2-[[(3aR,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
CID 134872877
2-[[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
CID 134918245
[(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1S,2S,6S,7S,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate
CID 10950544
[(E)-4-(2,2-dimethylpropanoyloxy)-3-[(1R,2S,6S,7R,9R)-9-(hydroxymethyl)-4,4-dimethyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-6-yl]but-2-enyl] 2,2-dimethylpropanoate
CID 23229229
2-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-3-methylbut-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
CID 101657347
2-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-prop-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
CID 101657348
2-[[(3aR,5R,6R,6aR)-6-[(E)-but-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
CID 101657349
2-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-4-methylpent-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
CID 101657350
2-[[(3aR,5R,6R,6aR)-6-[(E)-3,3-dimethylbut-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
CID 101657351
2-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[(E)-5-methylhex-1-enyl]-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]acetic acid
CID 101657352
methyl (2R,3S)-3-[(Z)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4,4-dimethylpentanoate
CID 101657623
methyl (2R,3S)-3-[(Z)-[(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-acetyloxy-4,4-dimethylpentanoate
CID 101657629

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate?
The IUPAC name of methyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate (CID 134872878) is methyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate.
What is the SMILES notation for methyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate?
The canonical SMILES for methyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate is COC(=O)[C@H](O)[C@@H](/C=C1\[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1COC(C)(C)O1)C(C)C.
What is the InChIKey of methyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate?
The InChIKey is DBDHHBVIIMIWKY-UYPIQXPHSA-N. The full InChI is InChI=1S/C20H32O8/c1-10(2)11(14(21)17(22)23-7)8-12-15(13-9-24-19(3,4)26-13)25-18-16(12)27-20(5,6)28-18/h8,10-11,13-16,18,21H,9H2,1-7H3/b12-8-/t11-,13?,14+,15-,16+,18+/m0/s1.
What are the key properties of methyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate?
methyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate has a molecular weight of 400.47 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[(Z)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]methyl]-2-hydroxy-4-methylpentanoate is sourced from PubChem (CID 134872878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).