dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate

C25H30O4 — CID 135007174

IUPACdimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2[C@H](c3ccccc3)[C@@]2(C2[C@H]3CC/C=C\CC[C@@H]23)C1
InChIInChI=1S/C25H30O4/c1-28-22(26)24(23(27)29-2)14-19-20(16-10-6-5-7-11-16)25(19,15-24)21-17-12-8-3-4-9-13-18(17)21/h3-7,10-11,17-21H,8-9,12-15H2,1-2H3/b4-3-/t17-,18+,19-,20-,21?,25+/m0/s1
InChIKeyORENZUCGKVZHPM-DGZCHXEPSA-N
MW394.51 g/mol
LogP4.51
Rot. Bonds4

About dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate

dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate (PubChem CID 135007174) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
PubChem CID135007174
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Namedimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2[C@H](c3ccccc3)[C@@]2(C2[C@H]3CC/C=C\CC[C@@H]23)C1
InChIInChI=1S/C25H30O4/c1-28-22(26)24(23(27)29-2)14-19-20(16-10-6-5-7-11-16)25(19,15-24)21-17-12-8-3-4-9-13-18(17)21/h3-7,10-11,17-21H,8-9,12-15H2,1-2H3/b4-3-/t17-,18+,19-,20-,21?,25+/m0/s1
InChIKeyORENZUCGKVZHPM-DGZCHXEPSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The IUPAC name of dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate (CID 135007174) is dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2[C@H](c3ccccc3)[C@@]2(C2[C@H]3CC/C=C\CC[C@@H]23)C1.
What is the InChIKey of dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The InChIKey is ORENZUCGKVZHPM-DGZCHXEPSA-N. The full InChI is InChI=1S/C25H30O4/c1-28-22(26)24(23(27)29-2)14-19-20(16-10-6-5-7-11-16)25(19,15-24)21-17-12-8-3-4-9-13-18(17)21/h3-7,10-11,17-21H,8-9,12-15H2,1-2H3/b4-3-/t17-,18+,19-,20-,21?,25+/m0/s1.
What are the key properties of dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate has a molecular weight of 394.51 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5S,6R)-1-[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate is sourced from PubChem (CID 135007174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).