dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate

C25H26O4 — CID 135007316

IUPACdimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2[C@H](c3ccccc3)[C@@]2([C@@H]2C[C@H]2c2ccccc2)C1
InChIInChI=1S/C25H26O4/c1-28-22(26)24(23(27)29-2)14-20-21(17-11-7-4-8-12-17)25(20,15-24)19-13-18(19)16-9-5-3-6-10-16/h3-12,18-21H,13-15H2,1-2H3/t18-,19+,20-,21-,25+/m0/s1
InChIKeyLNZTVFCVDILLBC-QQQKFWQGSA-N
MW390.48 g/mol
LogP4.32
Rot. Bonds5

About dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate

dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate (PubChem CID 135007316) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
PubChem CID135007316
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Namedimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2[C@H](c3ccccc3)[C@@]2([C@@H]2C[C@H]2c2ccccc2)C1
InChIInChI=1S/C25H26O4/c1-28-22(26)24(23(27)29-2)14-20-21(17-11-7-4-8-12-17)25(20,15-24)19-13-18(19)16-9-5-3-6-10-16/h3-12,18-21H,13-15H2,1-2H3/t18-,19+,20-,21-,25+/m0/s1
InChIKeyLNZTVFCVDILLBC-QQQKFWQGSA-N
XLogP4.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.32
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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Related Compounds

dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007170
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
cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate
CID 102084735
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
dimethyl (2R,3S,4S,6S)-6-hydroxy-3-nitro-2,4-diphenylcyclohexane-1,1-dicarboxylate
CID 154713554
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (4R,5R)-5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),8,10-triene-4-carboxylate
CID 102515751
dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 102314109
dimethyl (2R,5R)-2-ethyl-5-phenyloxolane-3,3-dicarboxylate
CID 101377661
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054695
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The IUPAC name of dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate (CID 135007316) is dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2[C@H](c3ccccc3)[C@@]2([C@@H]2C[C@H]2c2ccccc2)C1.
What is the InChIKey of dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate?
The InChIKey is LNZTVFCVDILLBC-QQQKFWQGSA-N. The full InChI is InChI=1S/C25H26O4/c1-28-22(26)24(23(27)29-2)14-20-21(17-11-7-4-8-12-17)25(20,15-24)19-13-18(19)16-9-5-3-6-10-16/h3-12,18-21H,13-15H2,1-2H3/t18-,19+,20-,21-,25+/m0/s1.
What are the key properties of dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate?
dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate has a molecular weight of 390.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5S,6R)-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]bicyclo[3.1.0]hexane-3,3-dicarboxylate is sourced from PubChem (CID 135007316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).