[3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate

C33H52O10 — CID 163106167

About [3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate

[3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate (PubChem CID 163106167) has the molecular formula C33H52O10 and a molecular weight of 608.77 g/mol. Its IUPAC name is [3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate
• PubChem CID: 163106167
• Molecular Formula: C33H52O10
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.36
• IUPAC Name: [3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate
• SMILES: C=C(CCC1C(C)=CCC2C(C)(C)C(OC(=O)C(C)=CC)C(OC3OC(C)C(OC(C)=O)C(O)C3O)CC12C)C(O)CO
• InChI: InChI=1S/C33H52O10/c1-10-17(2)30(39)43-29-24(42-31-27(38)26(37)28(20(5)40-31)41-21(6)35)15-33(9)22(13-11-19(4)23(36)16-34)18(3)12-14-25(33)32(29,7)8/h10,12,20,22-29,31,34,36-38H,4,11,13-16H2,1-3,5-9H3
• InChIKey: UHUVXQZKXHSANE-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate?

The IUPAC name of [3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate (CID 163106167) is [3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate?

The canonical SMILES for [3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate is C=C(CCC1C(C)=CCC2C(C)(C)C(OC(=O)C(C)=CC)C(OC3OC(C)C(OC(C)=O)C(O)C3O)CC12C)C(O)CO.

What is the InChIKey of [3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate?

The InChIKey is UHUVXQZKXHSANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O10/c1-10-17(2)30(39)43-29-24(42-31-27(38)26(37)28(20(5)40-31)41-21(6)35)15-33(9)22(13-11-19(4)23(36)16-34)18(3)12-14-25(33)32(29,7)8/h10,12,20,22-29,31,34,36-38H,4,11,13-16H2,1-3,5-9H3.

What are the key properties of [3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate?

[3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate has a molecular weight of 608.77 g/mol, XLogP of 3.36, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163106167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).