methyl (1R,4S)-4-methoxy-1,8-diphenylspiro[4.5]dec-2-ene-3-carboxylate

C25H28O3 — CID 166439737

IUPACmethyl (1R,4S)-4-methoxy-1,8-diphenylspiro[4.5]dec-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccccc2)C2(CCC(c3ccccc3)CC2)[C@@H]1OC
InChIInChI=1S/C25H28O3/c1-27-23-21(24(26)28-2)17-22(20-11-7-4-8-12-20)25(23)15-13-19(14-16-25)18-9-5-3-6-10-18/h3-12,17,19,22-23H,13-16H2,1-2H3/t19?,22-,23-,25?/m1/s1
InChIKeyGTVYVZBUSHCGNS-JPCXVYRLSA-N
MW376.50 g/mol
LogP5.24
Rot. Bonds4

About methyl (1R,4S)-4-methoxy-1,8-diphenylspiro[4.5]dec-2-ene-3-carboxylate

methyl (1R,4S)-4-methoxy-1,8-diphenylspiro[4.5]dec-2-ene-3-carboxylate (PubChem CID 166439737) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl (1R,4S)-4-methoxy-1,8-diphenylspiro[4.5]dec-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-4-methoxy-1,8-diphenylspiro[4.5]dec-2-ene-3-carboxylate
PubChem CID166439737
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Namemethyl (1R,4S)-4-methoxy-1,8-diphenylspiro[4.5]dec-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccccc2)C2(CCC(c3ccccc3)CC2)[C@@H]1OC
InChIInChI=1S/C25H28O3/c1-27-23-21(24(26)28-2)17-22(20-11-7-4-8-12-20)25(23)15-13-19(14-16-25)18-9-5-3-6-10-18/h3-12,17,19,22-23H,13-16H2,1-2H3/t19?,22-,23-,25?/m1/s1
InChIKeyGTVYVZBUSHCGNS-JPCXVYRLSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-4-methoxy-1,8-diphenylspiro[4.5]dec-2-ene-3-carboxylate?
The IUPAC name of methyl (1R,4S)-4-methoxy-1,8-diphenylspiro[4.5]dec-2-ene-3-carboxylate (CID 166439737) is methyl (1R,4S)-4-methoxy-1,8-diphenylspiro[4.5]dec-2-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,4S)-4-methoxy-1,8-diphenylspiro[4.5]dec-2-ene-3-carboxylate?
The canonical SMILES for methyl (1R,4S)-4-methoxy-1,8-diphenylspiro[4.5]dec-2-ene-3-carboxylate is COC(=O)C1=C[C@H](c2ccccc2)C2(CCC(c3ccccc3)CC2)[C@@H]1OC.
What is the InChIKey of methyl (1R,4S)-4-methoxy-1,8-diphenylspiro[4.5]dec-2-ene-3-carboxylate?
The InChIKey is GTVYVZBUSHCGNS-JPCXVYRLSA-N. The full InChI is InChI=1S/C25H28O3/c1-27-23-21(24(26)28-2)17-22(20-11-7-4-8-12-20)25(23)15-13-19(14-16-25)18-9-5-3-6-10-18/h3-12,17,19,22-23H,13-16H2,1-2H3/t19?,22-,23-,25?/m1/s1.
What are the key properties of methyl (1R,4S)-4-methoxy-1,8-diphenylspiro[4.5]dec-2-ene-3-carboxylate?
methyl (1R,4S)-4-methoxy-1,8-diphenylspiro[4.5]dec-2-ene-3-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-4-methoxy-1,8-diphenylspiro[4.5]dec-2-ene-3-carboxylate is sourced from PubChem (CID 166439737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).