5-[3-[3-[3-[5-carboxy-3-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoyl]oxybutoxy]-2-methyl-3-oxopropyl]-6-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane

C102H194O24 — CID 159573094

About 5-[3-[3-[3-[5-carboxy-3-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoyl]oxybutoxy]-2-methyl-3-oxopropyl]-6-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane

5-[3-[3-[3-[5-carboxy-3-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoyl]oxybutoxy]-2-methyl-3-oxopropyl]-6-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane (PubChem CID 159573094) has the molecular formula C102H194O24 and a molecular weight of 1804.65 g/mol. Its IUPAC name is 5-[3-[3-[3-[5-carboxy-3-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoyl]oxybutoxy]-2-methyl-3-oxopropyl]-6-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane.

Molecular Properties

• Compound Name: 5-[3-[3-[3-[5-carboxy-3-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoyl]oxybutoxy]-2-methyl-3-oxopropyl]-6-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane
• PubChem CID: 159573094
• Molecular Formula: C102H194O24
• Molecular Weight: 1804.65 g/mol
• Exact Mass: 1803.40
• IUPAC Name: 5-[3-[3-[3-[5-carboxy-3-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoyl]oxybutoxy]-2-methyl-3-oxopropyl]-6-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(CCOC(=O)C(C)CC1C2CC(C(=O)O)C(C2)C1C1C2CC(C(=O)OCCO)C(C2)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C1C(=O)OC(=O)C1C)OC(=O)C(C)CC1C2CC(C(=O)O)C(C2)C1C1C2CC(C(=O)OCCO)C(C2)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C1C(=O)OC(=O)C1C
• InChI: InChI=1S/C82H114O24.20CH4/c1-32(18-43-37-20-45(51(22-37)69(85)86)63(43)59-39-24-47(53(28-39)75(93)100-16-13-83)67(59)61-41-26-49(55(30-41)77(95)105-81(6,7)8)65(61)57-35(4)73(91)103-79(57)97)71(89)99-15-12-34(3)102-72(90)33(2)19-44-38-21-46(52(23-38)70(87)88)64(44)60-40-25-48(54(29-40)76(94)101-17-14-84)68(60)62-42-27-50(56(31-42)78(96)106-82(9,10)11)66(62)58-36(5)74(92)104-80(58)98;;;;;;;;;;;;;;;;;;;;/h32-68,83-84H,12-31H2,1-11H3,(H,85,86)(H,87,88);20*1H4
• InChIKey: MIBMDYZZOUXUIP-UHFFFAOYSA-N
• XLogP: 21.55
• TPSA: 359.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1804.65
LogP ≤ 5	21.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[3-[5-carboxy-3-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoyl]oxybutoxy]-2-methyl-3-oxopropyl]-6-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane?

The IUPAC name of 5-[3-[3-[3-[5-carboxy-3-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoyl]oxybutoxy]-2-methyl-3-oxopropyl]-6-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane (CID 159573094) is 5-[3-[3-[3-[5-carboxy-3-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoyl]oxybutoxy]-2-methyl-3-oxopropyl]-6-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane.

What is the SMILES notation for 5-[3-[3-[3-[5-carboxy-3-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoyl]oxybutoxy]-2-methyl-3-oxopropyl]-6-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane?

The canonical SMILES for 5-[3-[3-[3-[5-carboxy-3-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoyl]oxybutoxy]-2-methyl-3-oxopropyl]-6-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(CCOC(=O)C(C)CC1C2CC(C(=O)O)C(C2)C1C1C2CC(C(=O)OCCO)C(C2)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C1C(=O)OC(=O)C1C)OC(=O)C(C)CC1C2CC(C(=O)O)C(C2)C1C1C2CC(C(=O)OCCO)C(C2)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C1C(=O)OC(=O)C1C.

What is the InChIKey of 5-[3-[3-[3-[5-carboxy-3-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoyl]oxybutoxy]-2-methyl-3-oxopropyl]-6-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane?

The InChIKey is MIBMDYZZOUXUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H114O24.20CH4/c1-32(18-43-37-20-45(51(22-37)69(85)86)63(43)59-39-24-47(53(28-39)75(93)100-16-13-83)67(59)61-41-26-49(55(30-41)77(95)105-81(6,7)8)65(61)57-35(4)73(91)103-79(57)97)71(89)99-15-12-34(3)102-72(90)33(2)19-44-38-21-46(52(23-38)70(87)88)64(44)60-40-25-48(54(29-40)76(94)101-17-14-84)68(60)62-42-27-50(56(31-42)78(96)106-82(9,10)11)66(62)58-36(5)74(92)104-80(58)98;;;;;;;;;;;;;;;;;;;;/h32-68,83-84H,12-31H2,1-11H3,(H,85,86)(H,87,88);20*1H4.

What are the key properties of 5-[3-[3-[3-[5-carboxy-3-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoyl]oxybutoxy]-2-methyl-3-oxopropyl]-6-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane?

5-[3-[3-[3-[5-carboxy-3-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoyl]oxybutoxy]-2-methyl-3-oxopropyl]-6-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane has a molecular weight of 1804.65 g/mol, XLogP of 21.55, 26 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[3-[5-carboxy-3-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoyl]oxybutoxy]-2-methyl-3-oxopropyl]-6-[5-(2-hydroxyethoxycarbonyl)-3-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane is sourced from PubChem (CID 159573094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).