tert-butyl 5-[2-[(9,10-dihydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

C37H52F6O10 — CID 23399648

About tert-butyl 5-[2-[(9,10-dihydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

tert-butyl 5-[2-[(9,10-dihydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (PubChem CID 23399648) has the molecular formula C37H52F6O10 and a molecular weight of 770.80 g/mol. Its IUPAC name is tert-butyl 5-[2-[(9,10-dihydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[(9,10-dihydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
• PubChem CID: 23399648
• Molecular Formula: C37H52F6O10
• Molecular Weight: 770.80 g/mol
• Exact Mass: 770.35
• IUPAC Name: tert-butyl 5-[2-[(9,10-dihydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
• SMILES: COC(=O)C(C)(CC1OC2C(CC1C(CC1OC3C4CC(C(O)C4O)C3CC1C)(C(=O)OC)C(F)(F)F)C1CC(C(=O)OC(C)(C)C)C2C1)C(F)(F)F
• InChI: InChI=1S/C37H52F6O10/c1-15-8-19-18-11-22(27(45)26(18)44)29(19)51-24(15)14-35(32(48)50-7,37(41,42)43)23-12-17-16-9-20(21(10-16)30(46)53-33(2,3)4)28(17)52-25(23)13-34(5,31(47)49-6)36(38,39)40/h15-29,44-45H,8-14H2,1-7H3
• InChIKey: MKVWMRYSRNUHJL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.80
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[(9,10-dihydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?

The IUPAC name of tert-butyl 5-[2-[(9,10-dihydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (CID 23399648) is tert-butyl 5-[2-[(9,10-dihydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

What is the SMILES notation for tert-butyl 5-[2-[(9,10-dihydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?

The canonical SMILES for tert-butyl 5-[2-[(9,10-dihydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is COC(=O)C(C)(CC1OC2C(CC1C(CC1OC3C4CC(C(O)C4O)C3CC1C)(C(=O)OC)C(F)(F)F)C1CC(C(=O)OC(C)(C)C)C2C1)C(F)(F)F.

What is the InChIKey of tert-butyl 5-[2-[(9,10-dihydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?

The InChIKey is MKVWMRYSRNUHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52F6O10/c1-15-8-19-18-11-22(27(45)26(18)44)29(19)51-24(15)14-35(32(48)50-7,37(41,42)43)23-12-17-16-9-20(21(10-16)30(46)53-33(2,3)4)28(17)52-25(23)13-34(5,31(47)49-6)36(38,39)40/h15-29,44-45H,8-14H2,1-7H3.

What are the key properties of tert-butyl 5-[2-[(9,10-dihydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?

tert-butyl 5-[2-[(9,10-dihydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate has a molecular weight of 770.80 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[(9,10-dihydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is sourced from PubChem (CID 23399648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).