dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate

C23H28O4 — CID 135007170

IUPACdimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-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]3CCCC[C@@H]23)C1
InChIInChI=1S/C23H28O4/c1-26-20(24)22(21(25)27-2)12-17-18(14-8-4-3-5-9-14)23(17,13-22)19-15-10-6-7-11-16(15)19/h3-5,8-9,15-19H,6-7,10-13H2,1-2H3/t15-,16+,17-,18+,19?,23+/m1/s1
InChIKeyFZNVSFTYIQQGID-BOBSSARTSA-N
MW368.47 g/mol
LogP3.95
Rot. Bonds4

About dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate

dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate (PubChem CID 135007170) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
PubChem CID135007170
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Namedimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-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]3CCCC[C@@H]23)C1
InChIInChI=1S/C23H28O4/c1-26-20(24)22(21(25)27-2)12-17-18(14-8-4-3-5-9-14)23(17,13-22)19-15-10-6-7-11-16(15)19/h3-5,8-9,15-19H,6-7,10-13H2,1-2H3/t15-,16+,17-,18+,19?,23+/m1/s1
InChIKeyFZNVSFTYIQQGID-BOBSSARTSA-N
XLogP3.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The IUPAC name of dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate (CID 135007170) is dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-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]3CCCC[C@@H]23)C1.
What is the InChIKey of dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
The InChIKey is FZNVSFTYIQQGID-BOBSSARTSA-N. The full InChI is InChI=1S/C23H28O4/c1-26-20(24)22(21(25)27-2)12-17-18(14-8-4-3-5-9-14)23(17,13-22)19-15-10-6-7-11-16(15)19/h3-5,8-9,15-19H,6-7,10-13H2,1-2H3/t15-,16+,17-,18+,19?,23+/m1/s1.
What are the key properties of dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate?
dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate has a molecular weight of 368.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate is sourced from PubChem (CID 135007170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).