(5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C27H36F2O5 — CID 70995399

IUPAC(5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC1(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)CC2CCC3(OCOC(C)(O)C3(F)F)C(C2)C1
InChIInChI=1S/C27H36F2O5/c1-24(34-23(30)20-10-17-9-19(20)22-16-4-3-15(8-16)21(17)22)11-14-5-6-26(18(7-14)12-24)27(28,29)25(2,31)32-13-33-26/h3-4,14-22,31H,5-13H2,1-2H3
InChIKeyMBANQZRMUKSAJM-UHFFFAOYSA-N
MW478.58 g/mol
LogP4.68
Rot. Bonds2

About (5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

(5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 70995399) has the molecular formula C27H36F2O5 and a molecular weight of 478.58 g/mol. Its IUPAC name is (5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID70995399
Molecular FormulaC27H36F2O5
Molecular Weight478.58 g/mol
Exact Mass478.25
IUPAC Name(5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC1(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)CC2CCC3(OCOC(C)(O)C3(F)F)C(C2)C1
InChIInChI=1S/C27H36F2O5/c1-24(34-23(30)20-10-17-9-19(20)22-16-4-3-15(8-16)21(17)22)11-14-5-6-26(18(7-14)12-24)27(28,29)25(2,31)32-13-33-26/h3-4,14-22,31H,5-13H2,1-2H3
InChIKeyMBANQZRMUKSAJM-UHFFFAOYSA-N
XLogP4.68
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 70995399) is (5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC1(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)CC2CCC3(OCOC(C)(O)C3(F)F)C(C2)C1.
What is the InChIKey of (5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is MBANQZRMUKSAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2O5/c1-24(34-23(30)20-10-17-9-19(20)22-16-4-3-15(8-16)21(17)22)11-14-5-6-26(18(7-14)12-24)27(28,29)25(2,31)32-13-33-26/h3-4,14-22,31H,5-13H2,1-2H3.
What are the key properties of (5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 478.58 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-difluoro-6-hydroxy-3',6-dimethylspiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 70995399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).