About [5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate
[5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 146177863) has the molecular formula C38H60O6
and a molecular weight of 612.89 g/mol. Its IUPAC name is [5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate.
Molecular Properties
| Compound Name | [5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate |
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| PubChem CID | 146177863 |
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| Molecular Formula | C38H60O6 |
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| Molecular Weight | 612.89 g/mol |
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| Exact Mass | 612.44 |
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| IUPAC Name | [5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate |
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| SMILES | CC1CC2CC(C1)CC(C(=O)OCC1(COC(=O)C34CCCC(CC(C)C3)C4)COC(C3CC4CCCC(C)(C4)C3)OC1)C2 |
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| InChI | InChI=1S/C38H60O6/c1-25-10-29-13-30(11-25)16-31(15-29)33(39)41-21-37(24-44-35(40)38-9-5-7-27(19-38)12-26(2)17-38)22-42-34(43-23-37)32-14-28-6-4-8-36(3,18-28)20-32/h25-32,34H,4-24H2,1-3H3 |
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| InChIKey | UUKJNKAKMIVXJU-UHFFFAOYSA-N |
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| XLogP | 8.11 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 612.89 |
| LogP ≤ 5 | 8.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of [5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate (CID 146177863) is [5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for [5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for [5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate is CC1CC2CC(C1)CC(C(=O)OCC1(COC(=O)C34CCCC(CC(C)C3)C4)COC(C3CC4CCCC(C)(C4)C3)OC1)C2.
What is the InChIKey of [5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is UUKJNKAKMIVXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O6/c1-25-10-29-13-30(11-25)16-31(15-29)33(39)41-21-37(24-44-35(40)38-9-5-7-27(19-38)12-26(2)17-38)22-42-34(43-23-37)32-14-28-6-4-8-36(3,18-28)20-32/h25-32,34H,4-24H2,1-3H3.
What are the key properties of [5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate?
[5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 612.89 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(7-methylbicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]-2-(1-methyl-3-bicyclo[3.3.1]nonanyl)-1,3-dioxan-5-yl]methyl 3-methylbicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 146177863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).