dimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate

C17H20O4 — CID 101449741

IUPACdimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@](C(=O)OC)(c2ccccc2)CC12CC2
InChIInChI=1S/C17H20O4/c1-20-14(18)13-10-17(15(19)21-2,11-16(13)8-9-16)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,17+/m1/s1
InChIKeyQBPKFGLCRKDIEH-DYVFJYSZSA-N
MW288.34 g/mol
LogP2.46
Rot. Bonds3

About dimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate

dimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate (PubChem CID 101449741) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is dimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate
PubChem CID101449741
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namedimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@](C(=O)OC)(c2ccccc2)CC12CC2
InChIInChI=1S/C17H20O4/c1-20-14(18)13-10-17(15(19)21-2,11-16(13)8-9-16)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,17+/m1/s1
InChIKeyQBPKFGLCRKDIEH-DYVFJYSZSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 3839612
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Dimethyl 3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 272630
Dimethyl 1-methyl-3,3-diphenyl-1,2-cyclopropanedicarboxylate
CID 7655129
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
Diethyl 3,3-diphenyl-1,2-cyclopropanedicarboxylate
CID 2916735
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
Methyl 2-phenylnonanoate
CID 562800
Methyl 2-phenyldecanoate
CID 102031422
Methyl 2-phenyldodecanoate
CID 102031423
Ethyl 2-phenylbicyclo(2.2.1)hept-5-ene-2-carboxylate
CID 44152800

Frequently Asked Questions

What is the IUPAC name of dimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate?
The IUPAC name of dimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate (CID 101449741) is dimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate.
What is the SMILES notation for dimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate?
The canonical SMILES for dimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate is COC(=O)[C@H]1C[C@@](C(=O)OC)(c2ccccc2)CC12CC2.
What is the InChIKey of dimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate?
The InChIKey is QBPKFGLCRKDIEH-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H20O4/c1-20-14(18)13-10-17(15(19)21-2,11-16(13)8-9-16)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of dimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate?
dimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate has a molecular weight of 288.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5S,7S)-5-phenylspiro[2.4]heptane-5,7-dicarboxylate is sourced from PubChem (CID 101449741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).