methyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

C39H58O8 — CID 18684337

IUPACmethyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1C2CC(C(CC(=O)OC(C)(C)C)OC)C(C2)C1C1C2CC(C(C(=O)OC)C2C)C1C1C2CCC(C2)C1C1C(=O)OC(=O)C1C
InChIInChI=1S/C39H58O8/c1-9-22-21-13-24(27(44-7)16-28(40)47-39(4,5)6)25(14-21)33(22)34-23-15-26(29(17(23)2)37(42)45-8)35(34)32-20-11-10-19(12-20)31(32)30-18(3)36(41)46-38(30)43/h17-27,29-35H,9-16H2,1-8H3
InChIKeyRXBWEGHAARYGEF-UHFFFAOYSA-N
MW654.88 g/mol
LogP6.34
Rot. Bonds9

About methyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

methyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18684337) has the molecular formula C39H58O8 and a molecular weight of 654.88 g/mol. Its IUPAC name is methyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18684337
Molecular FormulaC39H58O8
Molecular Weight654.88 g/mol
Exact Mass654.41
IUPAC Namemethyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1C2CC(C(CC(=O)OC(C)(C)C)OC)C(C2)C1C1C2CC(C(C(=O)OC)C2C)C1C1C2CCC(C2)C1C1C(=O)OC(=O)C1C
InChIInChI=1S/C39H58O8/c1-9-22-21-13-24(27(44-7)16-28(40)47-39(4,5)6)25(14-21)33(22)34-23-15-26(29(17(23)2)37(42)45-8)35(34)32-20-11-10-19(12-20)31(32)30-18(3)36(41)46-38(30)43/h17-27,29-35H,9-16H2,1-8H3
InChIKeyRXBWEGHAARYGEF-UHFFFAOYSA-N
XLogP6.34
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 18684337) is methyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is CCC1C2CC(C(CC(=O)OC(C)(C)C)OC)C(C2)C1C1C2CC(C(C(=O)OC)C2C)C1C1C2CCC(C2)C1C1C(=O)OC(=O)C1C.
What is the InChIKey of methyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RXBWEGHAARYGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58O8/c1-9-22-21-13-24(27(44-7)16-28(40)47-39(4,5)6)25(14-21)33(22)34-23-15-26(29(17(23)2)37(42)45-8)35(34)32-20-11-10-19(12-20)31(32)30-18(3)36(41)46-38(30)43/h17-27,29-35H,9-16H2,1-8H3.
What are the key properties of methyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
methyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 654.88 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-ethyl-6-[1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18684337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).