methyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate

C9H10O4 — CID 87957409

IUPACmethyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate
SMILESCOC(=O)OC1C2C3C[C@@H]1C(=O)C32
InChIInChI=1S/C9H10O4/c1-12-9(11)13-8-4-2-3-5(6(3)8)7(4)10/h3-6,8H,2H2,1H3/t3?,4-,5?,6?,8?/m1/s1
InChIKeyCJLXAXYFYDPLOC-XFWSKZLTSA-N
MW182.17 g/mol
LogP0.60
Rot. Bonds1

About methyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate

methyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate (PubChem CID 87957409) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate.

Molecular Properties

Compound Namemethyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate
PubChem CID87957409
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namemethyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate
SMILESCOC(=O)OC1C2C3C[C@@H]1C(=O)C32
InChIInChI=1S/C9H10O4/c1-12-9(11)13-8-4-2-3-5(6(3)8)7(4)10/h3-6,8H,2H2,1H3/t3?,4-,5?,6?,8?/m1/s1
InChIKeyCJLXAXYFYDPLOC-XFWSKZLTSA-N
XLogP0.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate?
The IUPAC name of methyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate (CID 87957409) is methyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate.
What is the SMILES notation for methyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate?
The canonical SMILES for methyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate is COC(=O)OC1C2C3C[C@@H]1C(=O)C32.
What is the InChIKey of methyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate?
The InChIKey is CJLXAXYFYDPLOC-XFWSKZLTSA-N. The full InChI is InChI=1S/C9H10O4/c1-12-9(11)13-8-4-2-3-5(6(3)8)7(4)10/h3-6,8H,2H2,1H3/t3?,4-,5?,6?,8?/m1/s1.
What are the key properties of methyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate?
methyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate has a molecular weight of 182.17 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(3R,4S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl] carbonate is sourced from PubChem (CID 87957409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).