1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

C26H40O5 — CID 147160528

IUPAC1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C(=O)OC1CC2CC(C(=O)OCOCC34CC5CC(C3)C(C5)C4)C1C2)C(C)(C)C
InChIInChI=1S/C26H40O5/c1-15(25(2,3)4)23(27)31-22-9-16-7-20(22)21(8-16)24(28)30-14-29-13-26-10-17-5-18(11-26)19(6-17)12-26/h15-22H,5-14H2,1-4H3
InChIKeyBVTDQSGWOGAHGU-UHFFFAOYSA-N
MW432.60 g/mol
LogP4.97
Rot. Bonds7

About 1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 147160528) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is 1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID147160528
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C(=O)OC1CC2CC(C(=O)OCOCC34CC5CC(C3)C(C5)C4)C1C2)C(C)(C)C
InChIInChI=1S/C26H40O5/c1-15(25(2,3)4)23(27)31-22-9-16-7-20(22)21(8-16)24(28)30-14-29-13-26-10-17-5-18(11-26)19(6-17)12-26/h15-22H,5-14H2,1-4H3
InChIKeyBVTDQSGWOGAHGU-UHFFFAOYSA-N
XLogP4.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
CID 173487579
bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 160929816
1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 89298658
1-adamantylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-adamantylmethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 162094763
2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;2-adamantyloxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 158752511
2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 157172570
CID 163585413
CID 163585413
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane
CID 158367897
1-adamantylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-bicyclo[2.2.1]heptanylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;2-bicyclo[2.2.1]heptanyloxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane
CID 160529540
cyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 122499988
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350
cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 161407391

Frequently Asked Questions

What is the IUPAC name of 1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (CID 147160528) is 1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is CC(C(=O)OC1CC2CC(C(=O)OCOCC34CC5CC(C3)C(C5)C4)C1C2)C(C)(C)C.
What is the InChIKey of 1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BVTDQSGWOGAHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O5/c1-15(25(2,3)4)23(27)31-22-9-16-7-20(22)21(8-16)24(28)30-14-29-13-26-10-17-5-18(11-26)19(6-17)12-26/h15-22H,5-14H2,1-4H3.
What are the key properties of 1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 432.60 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 147160528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).