methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate

C26H42O9 — CID 58153223

IUPACmethyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
SMILESCC[C@@H](C)[C@@H](OC(C)=O)C1OC(OCC2O[C@@H](C)C(C)C(C)[C@H]2C)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C26H42O9/c1-9-13(2)23(33-18(7)27)24-19-10-22(28)34-20(19)11-26(35-24,25(29)30-8)31-12-21-16(5)14(3)15(4)17(6)32-21/h13-17,19-21,23-24H,9-12H2,1-8H3/t13-,14?,15?,16-,17+,19-,20-,21?,23-,24?,26?/m1/s1
InChIKeyJHJNZFZTATYIBN-NGYDMDLUSA-N
MW498.61 g/mol
LogP3.27
Rot. Bonds8

About methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate

methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (PubChem CID 58153223) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
PubChem CID58153223
Molecular FormulaC26H42O9
Molecular Weight498.61 g/mol
Exact Mass498.28
IUPAC Namemethyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
SMILESCC[C@@H](C)[C@@H](OC(C)=O)C1OC(OCC2O[C@@H](C)C(C)C(C)[C@H]2C)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C26H42O9/c1-9-13(2)23(33-18(7)27)24-19-10-22(28)34-20(19)11-26(35-24,25(29)30-8)31-12-21-16(5)14(3)15(4)17(6)32-21/h13-17,19-21,23-24H,9-12H2,1-8H3/t13-,14?,15?,16-,17+,19-,20-,21?,23-,24?,26?/m1/s1
InChIKeyJHJNZFZTATYIBN-NGYDMDLUSA-N
XLogP3.27
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The IUPAC name of methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate (CID 58153223) is methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate is CC[C@@H](C)[C@@H](OC(C)=O)C1OC(OCC2O[C@@H](C)C(C)C(C)[C@H]2C)(C(=O)OC)C[C@H]2OC(=O)C[C@@H]12.
What is the InChIKey of methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
The InChIKey is JHJNZFZTATYIBN-NGYDMDLUSA-N. The full InChI is InChI=1S/C26H42O9/c1-9-13(2)23(33-18(7)27)24-19-10-22(28)34-20(19)11-26(35-24,25(29)30-8)31-12-21-16(5)14(3)15(4)17(6)32-21/h13-17,19-21,23-24H,9-12H2,1-8H3/t13-,14?,15?,16-,17+,19-,20-,21?,23-,24?,26?/m1/s1.
What are the key properties of methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate?
methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-2-oxo-6-[[(3R,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methoxy]-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate is sourced from PubChem (CID 58153223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).