methyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate

C18H20O3 — CID 71602021

IUPACmethyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C[C@]3(c4ccccc4)O[C@@H]4[C@H]1CC[C@H]2[C@@H]43
InChIInChI=1S/C18H20O3/c1-20-17(19)14-12-8-7-11-13(14)9-18(15(11)16(12)21-18)10-5-3-2-4-6-10/h2-6,11-16H,7-9H2,1H3/t11-,12+,13-,14-,15+,16-,18-/m1/s1
InChIKeySFLJCOAOVQGIBC-NGJQAVAISA-N
MW284.35 g/mol
LogP2.75
Rot. Bonds2

About methyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate

methyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate (PubChem CID 71602021) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is methyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate
PubChem CID71602021
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Namemethyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C[C@]3(c4ccccc4)O[C@@H]4[C@H]1CC[C@H]2[C@@H]43
InChIInChI=1S/C18H20O3/c1-20-17(19)14-12-8-7-11-13(14)9-18(15(11)16(12)21-18)10-5-3-2-4-6-10/h2-6,11-16H,7-9H2,1H3/t11-,12+,13-,14-,15+,16-,18-/m1/s1
InChIKeySFLJCOAOVQGIBC-NGJQAVAISA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate?
The IUPAC name of methyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate (CID 71602021) is methyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate is COC(=O)[C@H]1[C@@H]2C[C@]3(c4ccccc4)O[C@@H]4[C@H]1CC[C@H]2[C@@H]43.
What is the InChIKey of methyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate?
The InChIKey is SFLJCOAOVQGIBC-NGJQAVAISA-N. The full InChI is InChI=1S/C18H20O3/c1-20-17(19)14-12-8-7-11-13(14)9-18(15(11)16(12)21-18)10-5-3-2-4-6-10/h2-6,11-16H,7-9H2,1H3/t11-,12+,13-,14-,15+,16-,18-/m1/s1.
What are the key properties of methyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate?
methyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate has a molecular weight of 284.35 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,5S,7R,8S,9S)-5-phenyl-4-oxatetracyclo[5.4.0.02,5.03,9]undecane-8-carboxylate is sourced from PubChem (CID 71602021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).