(3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate

C13H10O4-2 — CID 7336226

IUPAC(3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate
SMILESO=C([O-])C1(C(=O)[O-])C[C@@]12C[C@H]2c1ccccc1
InChIInChI=1S/C13H12O4/c14-10(15)13(11(16)17)7-12(13)6-9(12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)(H,16,17)/p-2/t9-,12+/m0/s1
InChIKeyNSGSQCGDCUAXOX-JOYOIKCWSA-L
MW230.22 g/mol
LogP-0.95
Rot. Bonds3

About (3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate

(3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate (PubChem CID 7336226) has the molecular formula C13H10O4-2 and a molecular weight of 230.22 g/mol. Its IUPAC name is (3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate.

Molecular Properties

Compound Name(3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate
PubChem CID7336226
Molecular FormulaC13H10O4-2
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name(3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate
SMILESO=C([O-])C1(C(=O)[O-])C[C@@]12C[C@H]2c1ccccc1
InChIInChI=1S/C13H12O4/c14-10(15)13(11(16)17)7-12(13)6-9(12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)(H,16,17)/p-2/t9-,12+/m0/s1
InChIKeyNSGSQCGDCUAXOX-JOYOIKCWSA-L
XLogP-0.95
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.95
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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Related Compounds

(2S)-2-phenylcyclopropane-1,1-dicarboxylate
CID 7351189
(2R)-2-phenylcyclobutane-1,1-dicarboxylate
CID 7203604
1-nitro-2-phenylcyclopropane-1-carboxylic acid
CID 59270533
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
trans-(1S,2R)-1-(benzylamino)-2-phenylcyclopropane-1-carboxylic acid
CID 89498617
trans-(1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylic acid
CID 70637110
2-[1-(1-carboxyethyl)-2-phenylcyclopropyl]propanoic acid
CID 70602858
trans-(1R,2S)-1-methyl-2-phenylcyclopropan-1-amine;hydrochloride
CID 118483877
[(2S)-1-(hydroxymethyl)-2-phenylcyclopropyl]methanol
CID 101480035
cis-(1R,2R)-1,2-diphenylcyclopropan-1-ol
CID 165358316
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate?
The IUPAC name of (3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate (CID 7336226) is (3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate.
What is the SMILES notation for (3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate?
The canonical SMILES for (3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate is O=C([O-])C1(C(=O)[O-])C[C@@]12C[C@H]2c1ccccc1.
What is the InChIKey of (3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate?
The InChIKey is NSGSQCGDCUAXOX-JOYOIKCWSA-L. The full InChI is InChI=1S/C13H12O4/c14-10(15)13(11(16)17)7-12(13)6-9(12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,15)(H,16,17)/p-2/t9-,12+/m0/s1.
What are the key properties of (3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate?
(3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate has a molecular weight of 230.22 g/mol, XLogP of -0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-phenylspiro[2.2]pentane-2,2-dicarboxylate is sourced from PubChem (CID 7336226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).