dimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate

C18H20O5 — CID 102326070

IUPACdimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2[C@H](c3ccccc3)OC3C[C@@]32C1
InChIInChI=1S/C18H20O5/c1-21-15(19)18(16(20)22-2)8-12-14(11-6-4-3-5-7-11)23-13-9-17(12,13)10-18/h3-7,12-14H,8-10H2,1-2H3/t12-,13?,14-,17-/m0/s1
InChIKeyZQXBHSOMSWPCIE-RYVMGNQUSA-N
MW316.35 g/mol
LogP2.26
Rot. Bonds3

About dimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate

dimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate (PubChem CID 102326070) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is dimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate
PubChem CID102326070
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namedimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2[C@H](c3ccccc3)OC3C[C@@]32C1
InChIInChI=1S/C18H20O5/c1-21-15(19)18(16(20)22-2)8-12-14(11-6-4-3-5-7-11)23-13-9-17(12,13)10-18/h3-7,12-14H,8-10H2,1-2H3/t12-,13?,14-,17-/m0/s1
InChIKeyZQXBHSOMSWPCIE-RYVMGNQUSA-N
XLogP2.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-Benzyloxy-2-propyl)-2-hydroxy-2,3,7-trimethylhexahydro-4H-furo(3,2-c)pyran-4-one
CID 130397
benzyl (1R,3aS,6aR)-1-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 10869487
ethyl (3aS,6aR)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate
CID 11121660
(1R,4S,5S)-1-acetyl-4-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 11183528
(1R,3aR,6aS)-3a-ethyl-1-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
CID 11323313
dimethyl 2-[(1S,10S,12S,13R,16S)-9-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-13-yl]propanedioate
CID 12149807
ethyl (3aR,6aS)-1-oxo-3,3-diphenyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-6a-carboxylate
CID 15519069
(1R,5S,7S,9S,11R,13S)-13-(Benzyloxy)-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-3-one
CID 24794388
(5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one
CID 24814477
(5S,8S,9S)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one
CID 24814612
(3aR,4R,7S,7aS)-Methyl 4-(benzyloxy)-7-((tert-butyldimethylsilyloxy)methyl)-3-oxo-2,3,3a,4,7,7a-hexahydro-1H-indene-3a-carboxylate
CID 66577095
Dimethyl 5-methyl-4-(phenylmethoxymethyl)-1,3,6,8,8a,8b-hexahydrocyclopenta[e][2]benzofuran-7,7-dicarboxylate
CID 73407880

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate?
The IUPAC name of dimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate (CID 102326070) is dimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate?
The canonical SMILES for dimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2[C@H](c3ccccc3)OC3C[C@@]32C1.
What is the InChIKey of dimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate?
The InChIKey is ZQXBHSOMSWPCIE-RYVMGNQUSA-N. The full InChI is InChI=1S/C18H20O5/c1-21-15(19)18(16(20)22-2)8-12-14(11-6-4-3-5-7-11)23-13-9-17(12,13)10-18/h3-7,12-14H,8-10H2,1-2H3/t12-,13?,14-,17-/m0/s1.
What are the key properties of dimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate?
dimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate has a molecular weight of 316.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5R,6R)-5-phenyl-4-oxatricyclo[4.3.0.01,3]nonane-8,8-dicarboxylate is sourced from PubChem (CID 102326070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).