[1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate

C41H62O10 — CID 18718369

IUPAC[1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate
SMILESCC1C(=O)OC(=O)C1C1C2CC(CC2C(CC(=O)OC(C)(C)C)OC(=O)C2CCCCC2)C1C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C41H62O10/c1-20-23-14-25(29(42)18-31(43)50-40(3,4)5)27(15-23)33(20)35-24-16-26(28(17-24)36(35)34-21(2)37(45)49-39(34)47)30(19-32(44)51-41(6,7)8)48-38(46)22-12-10-9-11-13-22/h20-30,33-36,42H,9-19H2,1-8H3
InChIKeyRUHHKMKFCVLNEW-UHFFFAOYSA-N
MW714.94 g/mol
LogP6.44
Rot. Bonds10

About [1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate

[1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate (PubChem CID 18718369) has the molecular formula C41H62O10 and a molecular weight of 714.94 g/mol. Its IUPAC name is [1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate
PubChem CID18718369
Molecular FormulaC41H62O10
Molecular Weight714.94 g/mol
Exact Mass714.43
IUPAC Name[1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate
SMILESCC1C(=O)OC(=O)C1C1C2CC(CC2C(CC(=O)OC(C)(C)C)OC(=O)C2CCCCC2)C1C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C41H62O10/c1-20-23-14-25(29(42)18-31(43)50-40(3,4)5)27(15-23)33(20)35-24-16-26(28(17-24)36(35)34-21(2)37(45)49-39(34)47)30(19-32(44)51-41(6,7)8)48-38(46)22-12-10-9-11-13-22/h20-30,33-36,42H,9-19H2,1-8H3
InChIKeyRUHHKMKFCVLNEW-UHFFFAOYSA-N
XLogP6.44
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.94
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate?
The IUPAC name of [1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate (CID 18718369) is [1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate.
What is the SMILES notation for [1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate?
The canonical SMILES for [1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate is CC1C(=O)OC(=O)C1C1C2CC(CC2C(CC(=O)OC(C)(C)C)OC(=O)C2CCCCC2)C1C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2.
What is the InChIKey of [1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate?
The InChIKey is RUHHKMKFCVLNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62O10/c1-20-23-14-25(29(42)18-31(43)50-40(3,4)5)27(15-23)33(20)35-24-16-26(28(17-24)36(35)34-21(2)37(45)49-39(34)47)30(19-32(44)51-41(6,7)8)48-38(46)22-12-10-9-11-13-22/h20-30,33-36,42H,9-19H2,1-8H3.
What are the key properties of [1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate?
[1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate has a molecular weight of 714.94 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate is sourced from PubChem (CID 18718369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).