2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate

C50H80O10 — CID 91346549

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate (PubChem CID 91346549) has the molecular formula C50H80O10 and a molecular weight of 841.18 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 91346549
• Molecular Formula: C50H80O10
• Molecular Weight: 841.18 g/mol
• Exact Mass: 840.58
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CC2CC=CCC2OC1=O
• InChI: InChI=1S/C19H32O2.C16H26O4.C15H22O4/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-15(2,3)14(17)19-12-9-10-7-5-6-8-11(10)18-13(12)16/h13-15H,6-12H2,1-5H3;11,18-19H,4-10H2,1-3H3;5-6,10-12H,4,7-9H2,1-3H3
• InChIKey: DCEZAGLEWSHWPP-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.18
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate (CID 91346549) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CC2CC=CCC2OC1=O.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate?

The InChIKey is DCEZAGLEWSHWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C16H26O4.C15H22O4/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-15(2,3)14(17)19-12-9-10-7-5-6-8-11(10)18-13(12)16/h13-15H,6-12H2,1-5H3;11,18-19H,4-10H2,1-3H3;5-6,10-12H,4,7-9H2,1-3H3.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate?

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate has a molecular weight of 841.18 g/mol, XLogP of 9.74, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 91346549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).