2-(1-tricyclo[5.3.1.04,9]undecanyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-11-carboxylate

C27H40O2 — CID 163816553

IUPAC2-(1-tricyclo[5.3.1.04,9]undecanyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-11-carboxylate
SMILESCC(C)(OC(=O)C1C2CCC1C1C3CCC(C3)C21)C12CCC3CCC(CC3C1)C2
InChIInChI=1S/C27H40O2/c1-26(2,27-10-9-16-4-3-15(13-27)11-19(16)14-27)29-25(28)24-20-7-8-21(24)23-18-6-5-17(12-18)22(20)23/h15-24H,3-14H2,1-2H3
InChIKeyNRVNEPYTDMZTLN-UHFFFAOYSA-N
MW396.62 g/mol
LogP6.23
Rot. Bonds3

About 2-(1-tricyclo[5.3.1.04,9]undecanyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-11-carboxylate

2-(1-tricyclo[5.3.1.04,9]undecanyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-11-carboxylate (PubChem CID 163816553) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 2-(1-tricyclo[5.3.1.04,9]undecanyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-11-carboxylate.

Molecular Properties

Compound Name2-(1-tricyclo[5.3.1.04,9]undecanyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-11-carboxylate
PubChem CID163816553
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name2-(1-tricyclo[5.3.1.04,9]undecanyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-11-carboxylate
SMILESCC(C)(OC(=O)C1C2CCC1C1C3CCC(C3)C21)C12CCC3CCC(CC3C1)C2
InChIInChI=1S/C27H40O2/c1-26(2,27-10-9-16-4-3-15(13-27)11-19(16)14-27)29-25(28)24-20-7-8-21(24)23-18-6-5-17(12-18)22(20)23/h15-24H,3-14H2,1-2H3
InChIKeyNRVNEPYTDMZTLN-UHFFFAOYSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515
2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate;2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(1-methylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate;(1-methylcyclopentyl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;hexakis(methyl 2,2-dimethylbutanoate)
CID 158312851
2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate
CID 163899012
methyl tricyclo[5.3.1.04,9]undecane-1-carboxylate
CID 134204201
2-(1-adamantyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4-carboxylate
CID 150104284
2-(1-adamantyl)propan-2-yl (2S)-pyrrolidine-2-carboxylate
CID 10924276
2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 129085447
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 158269161
tert-butyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methoxy(trimethyl)silane
CID 90822079
2-(1-tricyclo[4.3.1.13,8]undecanyl)propan-2-yl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate
CID 123554723
2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid
CID 134285372

Frequently Asked Questions

What is the IUPAC name of 2-(1-tricyclo[5.3.1.04,9]undecanyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-11-carboxylate?
The IUPAC name of 2-(1-tricyclo[5.3.1.04,9]undecanyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-11-carboxylate (CID 163816553) is 2-(1-tricyclo[5.3.1.04,9]undecanyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-11-carboxylate.
What is the SMILES notation for 2-(1-tricyclo[5.3.1.04,9]undecanyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-11-carboxylate?
The canonical SMILES for 2-(1-tricyclo[5.3.1.04,9]undecanyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-11-carboxylate is CC(C)(OC(=O)C1C2CCC1C1C3CCC(C3)C21)C12CCC3CCC(CC3C1)C2.
What is the InChIKey of 2-(1-tricyclo[5.3.1.04,9]undecanyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-11-carboxylate?
The InChIKey is NRVNEPYTDMZTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2/c1-26(2,27-10-9-16-4-3-15(13-27)11-19(16)14-27)29-25(28)24-20-7-8-21(24)23-18-6-5-17(12-18)22(20)23/h15-24H,3-14H2,1-2H3.
What are the key properties of 2-(1-tricyclo[5.3.1.04,9]undecanyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-11-carboxylate?
2-(1-tricyclo[5.3.1.04,9]undecanyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-11-carboxylate has a molecular weight of 396.62 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tricyclo[5.3.1.04,9]undecanyl)propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-11-carboxylate is sourced from PubChem (CID 163816553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).