[6-formyl-6-(2-tricyclo[3.3.1.03,7]nonanyloxymethoxymethyl)-2-bicyclo[2.2.1]heptanyl] propanoate

C22H32O5 — CID 163927008

IUPAC[6-formyl-6-(2-tricyclo[3.3.1.03,7]nonanyloxymethoxymethyl)-2-bicyclo[2.2.1]heptanyl] propanoate
SMILESCCC(=O)OC1CC2CC1C(C=O)(COCOC1C3CC4CC(C3)C1C4)C2
InChIInChI=1S/C22H32O5/c1-2-20(24)27-19-7-14-6-18(19)22(9-14,10-23)11-25-12-26-21-16-4-13-3-15(8-16)17(21)5-13/h10,13-19,21H,2-9,11-12H2,1H3
InChIKeyRFJFUYZKCNHYQZ-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.35
Rot. Bonds8

About [6-formyl-6-(2-tricyclo[3.3.1.03,7]nonanyloxymethoxymethyl)-2-bicyclo[2.2.1]heptanyl] propanoate

[6-formyl-6-(2-tricyclo[3.3.1.03,7]nonanyloxymethoxymethyl)-2-bicyclo[2.2.1]heptanyl] propanoate (PubChem CID 163927008) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [6-formyl-6-(2-tricyclo[3.3.1.03,7]nonanyloxymethoxymethyl)-2-bicyclo[2.2.1]heptanyl] propanoate.

Molecular Properties

Compound Name[6-formyl-6-(2-tricyclo[3.3.1.03,7]nonanyloxymethoxymethyl)-2-bicyclo[2.2.1]heptanyl] propanoate
PubChem CID163927008
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[6-formyl-6-(2-tricyclo[3.3.1.03,7]nonanyloxymethoxymethyl)-2-bicyclo[2.2.1]heptanyl] propanoate
SMILESCCC(=O)OC1CC2CC1C(C=O)(COCOC1C3CC4CC(C3)C1C4)C2
InChIInChI=1S/C22H32O5/c1-2-20(24)27-19-7-14-6-18(19)22(9-14,10-23)11-25-12-26-21-16-4-13-3-15(8-16)17(21)5-13/h10,13-19,21H,2-9,11-12H2,1H3
InChIKeyRFJFUYZKCNHYQZ-UHFFFAOYSA-N
XLogP3.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

2-tricyclo[3.3.1.03,7]nonanyl propanoate
CID 163562910
2-adamantyloxymethyl propanoate
CID 89187073
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane
CID 158367897
1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
CID 173487579
1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 147160528
2-adamantyloxymethyl 2-methylbutanoate;ethane
CID 91040572
1-azatricyclo[3.3.1.13,7]decan-4-yl propanoate
CID 59823407
2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 89211255
5-propanoyloxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 123284569
3-(ethoxymethyl)tricyclo[3.2.1.03,6]octane
CID 147477215
2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 158617836
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

Frequently Asked Questions

What is the IUPAC name of [6-formyl-6-(2-tricyclo[3.3.1.03,7]nonanyloxymethoxymethyl)-2-bicyclo[2.2.1]heptanyl] propanoate?
The IUPAC name of [6-formyl-6-(2-tricyclo[3.3.1.03,7]nonanyloxymethoxymethyl)-2-bicyclo[2.2.1]heptanyl] propanoate (CID 163927008) is [6-formyl-6-(2-tricyclo[3.3.1.03,7]nonanyloxymethoxymethyl)-2-bicyclo[2.2.1]heptanyl] propanoate.
What is the SMILES notation for [6-formyl-6-(2-tricyclo[3.3.1.03,7]nonanyloxymethoxymethyl)-2-bicyclo[2.2.1]heptanyl] propanoate?
The canonical SMILES for [6-formyl-6-(2-tricyclo[3.3.1.03,7]nonanyloxymethoxymethyl)-2-bicyclo[2.2.1]heptanyl] propanoate is CCC(=O)OC1CC2CC1C(C=O)(COCOC1C3CC4CC(C3)C1C4)C2.
What is the InChIKey of [6-formyl-6-(2-tricyclo[3.3.1.03,7]nonanyloxymethoxymethyl)-2-bicyclo[2.2.1]heptanyl] propanoate?
The InChIKey is RFJFUYZKCNHYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-2-20(24)27-19-7-14-6-18(19)22(9-14,10-23)11-25-12-26-21-16-4-13-3-15(8-16)17(21)5-13/h10,13-19,21H,2-9,11-12H2,1H3.
What are the key properties of [6-formyl-6-(2-tricyclo[3.3.1.03,7]nonanyloxymethoxymethyl)-2-bicyclo[2.2.1]heptanyl] propanoate?
[6-formyl-6-(2-tricyclo[3.3.1.03,7]nonanyloxymethoxymethyl)-2-bicyclo[2.2.1]heptanyl] propanoate has a molecular weight of 376.49 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-formyl-6-(2-tricyclo[3.3.1.03,7]nonanyloxymethoxymethyl)-2-bicyclo[2.2.1]heptanyl] propanoate is sourced from PubChem (CID 163927008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).