[(1S,4aR,6S,7S,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2S)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate

C37H58O15 — CID 163102347

About [(1S,4aR,6S,7S,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2S)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate

[(1S,4aR,6S,7S,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2S)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate (PubChem CID 163102347) has the molecular formula C37H58O15 and a molecular weight of 742.86 g/mol. Its IUPAC name is [(1S,4aR,6S,7S,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2S)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate.

Molecular Properties

• Compound Name: [(1S,4aR,6S,7S,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2S)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate
• PubChem CID: 163102347
• Molecular Formula: C37H58O15
• Molecular Weight: 742.86 g/mol
• Exact Mass: 742.38
• IUPAC Name: [(1S,4aR,6S,7S,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2S)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate
• SMILES: CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@]1(O)COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C
• InChI: InChI=1S/C37H58O15/c1-19(2)12-27(39)50-30(22(7)8)33(42)46-16-25-17-47-35(52-29(41)14-21(5)6)32-36(25,44)15-26(49-24(11)38)37(32,45)18-48-34(43)31(23(9)10)51-28(40)13-20(3)4/h17,19-23,26,30-32,35,44-45H,12-16,18H2,1-11H3/t26-,30-,31-,32-,35-,36-,37-/m0/s1
• InChIKey: MEOWJLHAENRYDE-ZDTIITRSSA-N
• XLogP: 3.54
• TPSA: 207.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.86
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,6S,7S,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2S)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate?

The IUPAC name of [(1S,4aR,6S,7S,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2S)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate (CID 163102347) is [(1S,4aR,6S,7S,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2S)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate.

What is the SMILES notation for [(1S,4aR,6S,7S,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2S)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate?

The canonical SMILES for [(1S,4aR,6S,7S,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2S)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate is CC(=O)O[C@H]1C[C@]2(O)C(COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@]1(O)COC(=O)[C@@H](OC(=O)CC(C)C)C(C)C.

What is the InChIKey of [(1S,4aR,6S,7S,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2S)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate?

The InChIKey is MEOWJLHAENRYDE-ZDTIITRSSA-N. The full InChI is InChI=1S/C37H58O15/c1-19(2)12-27(39)50-30(22(7)8)33(42)46-16-25-17-47-35(52-29(41)14-21(5)6)32-36(25,44)15-26(49-24(11)38)37(32,45)18-48-34(43)31(23(9)10)51-28(40)13-20(3)4/h17,19-23,26,30-32,35,44-45H,12-16,18H2,1-11H3/t26-,30-,31-,32-,35-,36-,37-/m0/s1.

What are the key properties of [(1S,4aR,6S,7S,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2S)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate?

[(1S,4aR,6S,7S,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2S)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate has a molecular weight of 742.86 g/mol, XLogP of 3.54, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aR,6S,7S,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[(2S)-3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2S)-3-methyl-2-(3-methylbutanoyloxy)butanoate is sourced from PubChem (CID 163102347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).