3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[4-[3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylic acid

C41H60O10 — CID 20627279

IUPAC3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[4-[3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(CC)(CO)COC(=O)C1C2CC(C1C(=O)O)C(C1C(=O)OC(=O)C1C1C3CCC(C3)C1C1C3CC(C(=O)OC(C)(C)C)C(C3)C1C)C2C
InChIInChI=1S/C41H60O10/c1-8-41(9-2,16-42)17-49-37(46)32-24-15-26(31(32)35(43)44)28(19(24)4)33-34(39(48)50-38(33)47)30-21-11-10-20(12-21)29(30)27-18(3)23-13-22(27)14-25(23)36(45)51-40(5,6)7/h18-34,42H,8-17H2,1-7H3,(H,43,44)
InChIKeyNFTDJKRDMAXCKV-UHFFFAOYSA-N
MW712.92 g/mol
LogP5.78
Rot. Bonds11

About 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[4-[3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[4-[3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 20627279) has the molecular formula C41H60O10 and a molecular weight of 712.92 g/mol. Its IUPAC name is 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[4-[3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[4-[3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID20627279
Molecular FormulaC41H60O10
Molecular Weight712.92 g/mol
Exact Mass712.42
IUPAC Name3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[4-[3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(CC)(CO)COC(=O)C1C2CC(C1C(=O)O)C(C1C(=O)OC(=O)C1C1C3CCC(C3)C1C1C3CC(C(=O)OC(C)(C)C)C(C3)C1C)C2C
InChIInChI=1S/C41H60O10/c1-8-41(9-2,16-42)17-49-37(46)32-24-15-26(31(32)35(43)44)28(19(24)4)33-34(39(48)50-38(33)47)30-21-11-10-20(12-21)29(30)27-18(3)23-13-22(27)14-25(23)36(45)51-40(5,6)7/h18-34,42H,8-17H2,1-7H3,(H,43,44)
InChIKeyNFTDJKRDMAXCKV-UHFFFAOYSA-N
XLogP5.78
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.92
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[4-[3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[4-[3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 20627279) is 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[4-[3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[4-[3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[4-[3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCC(CC)(CO)COC(=O)C1C2CC(C1C(=O)O)C(C1C(=O)OC(=O)C1C1C3CCC(C3)C1C1C3CC(C(=O)OC(C)(C)C)C(C3)C1C)C2C.
What is the InChIKey of 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[4-[3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NFTDJKRDMAXCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60O10/c1-8-41(9-2,16-42)17-49-37(46)32-24-15-26(31(32)35(43)44)28(19(24)4)33-34(39(48)50-38(33)47)30-21-11-10-20(12-21)29(30)27-18(3)23-13-22(27)14-25(23)36(45)51-40(5,6)7/h18-34,42H,8-17H2,1-7H3,(H,43,44).
What are the key properties of 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[4-[3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[4-[3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 712.92 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-2-(hydroxymethyl)butoxy]carbonyl-5-methyl-6-[4-[3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 20627279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).