tetratert-butyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate

C32H48O10 — CID 54676237

IUPACtetratert-butyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate
SMILESCC(C)(C)OC(=O)C1=C(O)C(C(=O)OC(C)(C)C)C23CCCCC12C(C(=O)OC(C)(C)C)C(O)=C3C(=O)OC(C)(C)C
InChIInChI=1S/C32H48O10/c1-27(2,3)39-23(35)17-21(33)18(24(36)40-28(4,5)6)32-16-14-13-15-31(17,32)19(25(37)41-29(7,8)9)22(34)20(32)26(38)42-30(10,11)12/h17,20,33-34H,13-16H2,1-12H3
InChIKeyRWWVYSLRPQCWNK-UHFFFAOYSA-N
MW592.73 g/mol
LogP5.78
Rot. Bonds4

About tetratert-butyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate

tetratert-butyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate (PubChem CID 54676237) has the molecular formula C32H48O10 and a molecular weight of 592.73 g/mol. Its IUPAC name is tetratert-butyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate.

Molecular Properties

Compound Nametetratert-butyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate
PubChem CID54676237
Molecular FormulaC32H48O10
Molecular Weight592.73 g/mol
Exact Mass592.32
IUPAC Nametetratert-butyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate
SMILESCC(C)(C)OC(=O)C1=C(O)C(C(=O)OC(C)(C)C)C23CCCCC12C(C(=O)OC(C)(C)C)C(O)=C3C(=O)OC(C)(C)C
InChIInChI=1S/C32H48O10/c1-27(2,3)39-23(35)17-21(33)18(24(36)40-28(4,5)6)32-16-14-13-15-31(17,32)19(25(37)41-29(7,8)9)22(34)20(32)26(38)42-30(10,11)12/h17,20,33-34H,13-16H2,1-12H3
InChIKeyRWWVYSLRPQCWNK-UHFFFAOYSA-N
XLogP5.78
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetratert-butyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate?
The IUPAC name of tetratert-butyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate (CID 54676237) is tetratert-butyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate.
What is the SMILES notation for tetratert-butyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate?
The canonical SMILES for tetratert-butyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate is CC(C)(C)OC(=O)C1=C(O)C(C(=O)OC(C)(C)C)C23CCCCC12C(C(=O)OC(C)(C)C)C(O)=C3C(=O)OC(C)(C)C.
What is the InChIKey of tetratert-butyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate?
The InChIKey is RWWVYSLRPQCWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O10/c1-27(2,3)39-23(35)17-21(33)18(24(36)40-28(4,5)6)32-16-14-13-15-31(17,32)19(25(37)41-29(7,8)9)22(34)20(32)26(38)42-30(10,11)12/h17,20,33-34H,13-16H2,1-12H3.
What are the key properties of tetratert-butyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate?
tetratert-butyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate has a molecular weight of 592.73 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetratert-butyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate is sourced from PubChem (CID 54676237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).