6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate

C20H18O5 — CID 101378289

IUPAC6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2OC(C(=O)OC)=C(c3ccc4ccccc4c3)[C@H]21
InChIInChI=1S/C20H18O5/c1-3-24-19(21)16-15-14(18(20(22)23-2)25-17(15)16)13-9-8-11-6-4-5-7-12(11)10-13/h4-10,15-17H,3H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyAOHNOBGWSADCKZ-ULQDDVLXSA-N
MW338.36 g/mol
LogP2.93
Rot. Bonds4

About 6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate

6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate (PubChem CID 101378289) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate
PubChem CID101378289
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2OC(C(=O)OC)=C(c3ccc4ccccc4c3)[C@H]21
InChIInChI=1S/C20H18O5/c1-3-24-19(21)16-15-14(18(20(22)23-2)25-17(15)16)13-9-8-11-6-4-5-7-12(11)10-13/h4-10,15-17H,3H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyAOHNOBGWSADCKZ-ULQDDVLXSA-N
XLogP2.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate?
The IUPAC name of 6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate (CID 101378289) is 6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate?
The canonical SMILES for 6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate is CCOC(=O)[C@@H]1[C@H]2OC(C(=O)OC)=C(c3ccc4ccccc4c3)[C@H]21.
What is the InChIKey of 6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate?
The InChIKey is AOHNOBGWSADCKZ-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H18O5/c1-3-24-19(21)16-15-14(18(20(22)23-2)25-17(15)16)13-9-8-11-6-4-5-7-12(11)10-13/h4-10,15-17H,3H2,1-2H3/t15-,16-,17-/m0/s1.
What are the key properties of 6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate?
6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate has a molecular weight of 338.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 3-O-methyl (1S,5R,6S)-4-naphthalen-2-yl-2-oxabicyclo[3.1.0]hex-3-ene-3,6-dicarboxylate is sourced from PubChem (CID 101378289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).