[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate

C21H32O2 — CID 11034444

IUPAC[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate
SMILESC[C@@H]1[C@@H](OC(=O)C2C3CC4CC(C3)CC2C4)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H32O2/c1-11-17-9-16(21(17,2)3)10-18(11)23-20(22)19-14-5-12-4-13(7-14)8-15(19)6-12/h11-19H,4-10H2,1-3H3/t11-,12?,13?,14?,15?,16+,17-,18-,19?/m0/s1
InChIKeyUCXNCFDKJXWGMG-QNKWNLTOSA-N
MW316.49 g/mol
LogP4.67
Rot. Bonds2

About [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate

[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate (PubChem CID 11034444) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate
PubChem CID11034444
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate
SMILESC[C@@H]1[C@@H](OC(=O)C2C3CC4CC(C3)CC2C4)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H32O2/c1-11-17-9-16(21(17,2)3)10-18(11)23-20(22)19-14-5-12-4-13(7-14)8-15(19)6-12/h11-19H,4-10H2,1-3H3/t11-,12?,13?,14?,15?,16+,17-,18-,19?/m0/s1
InChIKeyUCXNCFDKJXWGMG-QNKWNLTOSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate?
The IUPAC name of [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate (CID 11034444) is [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate.
What is the SMILES notation for [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate?
The canonical SMILES for [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate is C[C@@H]1[C@@H](OC(=O)C2C3CC4CC(C3)CC2C4)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate?
The InChIKey is UCXNCFDKJXWGMG-QNKWNLTOSA-N. The full InChI is InChI=1S/C21H32O2/c1-11-17-9-16(21(17,2)3)10-18(11)23-20(22)19-14-5-12-4-13(7-14)8-15(19)6-12/h11-19H,4-10H2,1-3H3/t11-,12?,13?,14?,15?,16+,17-,18-,19?/m0/s1.
What are the key properties of [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate?
[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate has a molecular weight of 316.49 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate is sourced from PubChem (CID 11034444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).