2-O-tert-butyl 3-O-(methoxymethyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate

C42H62O11 — CID 18684334

IUPAC2-O-tert-butyl 3-O-(methoxymethyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOCOC(=O)C1C2CC(C1C(=O)OC(C)(C)C)C(C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C42H62O11/c1-18-22-13-23(27(43)16-28(44)52-41(3,4)5)24(14-22)29(18)33-25-15-26(36(40(48)53-42(6,7)8)35(25)38(46)50-17-49-9)34(33)32-21-11-10-20(12-21)31(32)30-19(2)37(45)51-39(30)47/h18-27,29-36,43H,10-17H2,1-9H3
InChIKeyRKDVIMCCYSBVFS-UHFFFAOYSA-N
MW742.95 g/mol
LogP5.59
Rot. Bonds10

About 2-O-tert-butyl 3-O-(methoxymethyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-tert-butyl 3-O-(methoxymethyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 18684334) has the molecular formula C42H62O11 and a molecular weight of 742.95 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-(methoxymethyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-(methoxymethyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID18684334
Molecular FormulaC42H62O11
Molecular Weight742.95 g/mol
Exact Mass742.43
IUPAC Name2-O-tert-butyl 3-O-(methoxymethyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOCOC(=O)C1C2CC(C1C(=O)OC(C)(C)C)C(C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C42H62O11/c1-18-22-13-23(27(43)16-28(44)52-41(3,4)5)24(14-22)29(18)33-25-15-26(36(40(48)53-42(6,7)8)35(25)38(46)50-17-49-9)34(33)32-21-11-10-20(12-21)31(32)30-19(2)37(45)51-39(30)47/h18-27,29-36,43H,10-17H2,1-9H3
InChIKeyRKDVIMCCYSBVFS-UHFFFAOYSA-N
XLogP5.59
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.95
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-(methoxymethyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-(methoxymethyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 18684334) is 2-O-tert-butyl 3-O-(methoxymethyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-(methoxymethyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-(methoxymethyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate is COCOC(=O)C1C2CC(C1C(=O)OC(C)(C)C)C(C1C3CCC(C3)C1C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2.
What is the InChIKey of 2-O-tert-butyl 3-O-(methoxymethyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is RKDVIMCCYSBVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O11/c1-18-22-13-23(27(43)16-28(44)52-41(3,4)5)24(14-22)29(18)33-25-15-26(36(40(48)53-42(6,7)8)35(25)38(46)50-17-49-9)34(33)32-21-11-10-20(12-21)31(32)30-19(2)37(45)51-39(30)47/h18-27,29-36,43H,10-17H2,1-9H3.
What are the key properties of 2-O-tert-butyl 3-O-(methoxymethyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-(methoxymethyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 742.95 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-(methoxymethyl) 5-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 18684334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).