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-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate

C35H52O11 — CID 18684335

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-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOCOC(=O)C1C2CC(C1C(=O)OC(C)(C)C)C(C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C35H52O11/c1-15-17-10-18(22(36)13-23(37)45-34(3,4)5)19(11-17)24(15)26-20-12-21(27(26)25-16(2)30(38)44-32(25)40)29(33(41)46-35(6,7)8)28(20)31(39)43-14-42-9/h15-22,24-29,36H,10-14H2,1-9H3
InChIKeyBHAAMZVYWNZYKW-UHFFFAOYSA-N
MW648.79 g/mol
LogP3.93
Rot. Bonds9

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-(4-methyl-2,5-dioxooxolan-3-yl)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-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 18684335) has the molecular formula C35H52O11 and a molecular weight of 648.79 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-(4-methyl-2,5-dioxooxolan-3-yl)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-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID18684335
Molecular FormulaC35H52O11
Molecular Weight648.79 g/mol
Exact Mass648.35
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-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOCOC(=O)C1C2CC(C1C(=O)OC(C)(C)C)C(C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C35H52O11/c1-15-17-10-18(22(36)13-23(37)45-34(3,4)5)19(11-17)24(15)26-20-12-21(27(26)25-16(2)30(38)44-32(25)40)29(33(41)46-35(6,7)8)28(20)31(39)43-14-42-9/h15-22,24-29,36H,10-14H2,1-9H3
InChIKeyBHAAMZVYWNZYKW-UHFFFAOYSA-N
XLogP3.93
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 53.93
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-(4-methyl-2,5-dioxooxolan-3-yl)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-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 18684335) 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-(4-methyl-2,5-dioxooxolan-3-yl)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-(4-methyl-2,5-dioxooxolan-3-yl)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-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate is COCOC(=O)C1C2CC(C1C(=O)OC(C)(C)C)C(C1C(=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-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is BHAAMZVYWNZYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O11/c1-15-17-10-18(22(36)13-23(37)45-34(3,4)5)19(11-17)24(15)26-20-12-21(27(26)25-16(2)30(38)44-32(25)40)29(33(41)46-35(6,7)8)28(20)31(39)43-14-42-9/h15-22,24-29,36H,10-14H2,1-9H3.
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-(4-methyl-2,5-dioxooxolan-3-yl)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-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 648.79 g/mol, XLogP of 3.93, 9 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-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 18684335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).