[(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

C33H52O9 — CID 162853052

About [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

[(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162853052) has the molecular formula C33H52O9 and a molecular weight of 592.77 g/mol. Its IUPAC name is [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 162853052
• Molecular Formula: C33H52O9
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.36
• IUPAC Name: [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]2O)C[C@]2(C)[C@H](CC/C(C)=C/CO)C(C)=CC[C@@H]2C1(C)C
• InChI: InChI=1S/C33H52O9/c1-10-19(3)30(38)42-29-24(41-31-27(37)28(40-22(6)35)26(36)21(5)39-31)17-33(9)23(13-11-18(2)15-16-34)20(4)12-14-25(33)32(29,7)8/h10,12,15,21,23-29,31,34,36-37H,11,13-14,16-17H2,1-9H3/b18-15+,19-10-/t21-,23+,24-,25+,26+,27-,28+,29+,31+,33+/m0/s1
• InChIKey: OUPWATZPEVLKGS-IDNLWVQASA-N
• XLogP: 4.39
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate (CID 162853052) is [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]2O)C[C@]2(C)[C@H](CC/C(C)=C/CO)C(C)=CC[C@@H]2C1(C)C.

What is the InChIKey of [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is OUPWATZPEVLKGS-IDNLWVQASA-N. The full InChI is InChI=1S/C33H52O9/c1-10-19(3)30(38)42-29-24(41-31-27(37)28(40-22(6)35)26(36)21(5)39-31)17-33(9)23(13-11-18(2)15-16-34)20(4)12-14-25(33)32(29,7)8/h10,12,15,21,23-29,31,34,36-37H,11,13-14,16-17H2,1-9H3/b18-15+,19-10-/t21-,23+,24-,25+,26+,27-,28+,29+,31+,33+/m0/s1.

What are the key properties of [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate?

[(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 592.77 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4aR,5R,8aS)-3-[(2R,3S,4R,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162853052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).