tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate

C27H44O8 — CID 11431939

IUPACtetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
SMILESCC(C)(C)OC(=O)C1C2CC(C1C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)C2C(=O)OC(C)(C)C
InChIInChI=1S/C27H44O8/c1-24(2,3)32-20(28)16-14-13-15(17(16)21(29)33-25(4,5)6)19(23(31)35-27(10,11)12)18(14)22(30)34-26(7,8)9/h14-19H,13H2,1-12H3
InChIKeyGIYRFYYNQHKBKQ-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.47
Rot. Bonds4

About tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate

tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate (PubChem CID 11431939) has the molecular formula C27H44O8 and a molecular weight of 496.64 g/mol. Its IUPAC name is tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
PubChem CID11431939
Molecular FormulaC27H44O8
Molecular Weight496.64 g/mol
Exact Mass496.30
IUPAC Nametetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
SMILESCC(C)(C)OC(=O)C1C2CC(C1C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)C2C(=O)OC(C)(C)C
InChIInChI=1S/C27H44O8/c1-24(2,3)32-20(28)16-14-13-15(17(16)21(29)33-25(4,5)6)19(23(31)35-27(10,11)12)18(14)22(30)34-26(7,8)9/h14-19H,13H2,1-12H3
InChIKeyGIYRFYYNQHKBKQ-UHFFFAOYSA-N
XLogP4.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate
CID 155973289
6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid
CID 90106539
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91040516
4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 53488450
ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139892607
ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 89116229
tert-butyl (1R,5S)-3-aminobicyclo[3.2.1]octane-8-carboxylate
CID 155486891
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973

Frequently Asked Questions

What is the IUPAC name of tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate?
The IUPAC name of tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate (CID 11431939) is tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate.
What is the SMILES notation for tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate?
The canonical SMILES for tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate is CC(C)(C)OC(=O)C1C2CC(C1C(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)C2C(=O)OC(C)(C)C.
What is the InChIKey of tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate?
The InChIKey is GIYRFYYNQHKBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O8/c1-24(2,3)32-20(28)16-14-13-15(17(16)21(29)33-25(4,5)6)19(23(31)35-27(10,11)12)18(14)22(30)34-26(7,8)9/h14-19H,13H2,1-12H3.
What are the key properties of tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate?
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate has a molecular weight of 496.64 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate is sourced from PubChem (CID 11431939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).