dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate

C19H22O5 — CID 102006500

IUPACdimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H](C)C=C2C[C@H](c3ccccc3)O[C@H]21
InChIInChI=1S/C19H22O5/c1-11-9-13-10-14(12-7-5-4-6-8-12)24-17(13)16(19(21)23-3)15(11)18(20)22-2/h4-9,11,14-17H,10H2,1-3H3/t11-,14+,15+,16+,17+/m0/s1
InChIKeySHBAVXSBDMUKIG-WVRYCFJFSA-N
MW330.38 g/mol
LogP2.67
Rot. Bonds3

About dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate

dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate (PubChem CID 102006500) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate
PubChem CID102006500
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Namedimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H](C)C=C2C[C@H](c3ccccc3)O[C@H]21
InChIInChI=1S/C19H22O5/c1-11-9-13-10-14(12-7-5-4-6-8-12)24-17(13)16(19(21)23-3)15(11)18(20)22-2/h4-9,11,14-17H,10H2,1-3H3/t11-,14+,15+,16+,17+/m0/s1
InChIKeySHBAVXSBDMUKIG-WVRYCFJFSA-N
XLogP2.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate with MolForge

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Related Compounds

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CID 10691288
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
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cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
trans-1-O-(furan-2-ylmethyl) 3-O-methyl (2S,4S)-2,4-diphenylcyclobutane-1,3-dicarboxylate
CID 1150733
methyl (5-phenyloxolan-2-yl)methyl carbonate
CID 21306100
methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate
CID 102111765
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
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CID 10513963

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate?
The IUPAC name of dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate (CID 102006500) is dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate?
The canonical SMILES for dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H](C)C=C2C[C@H](c3ccccc3)O[C@H]21.
What is the InChIKey of dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate?
The InChIKey is SHBAVXSBDMUKIG-WVRYCFJFSA-N. The full InChI is InChI=1S/C19H22O5/c1-11-9-13-10-14(12-7-5-4-6-8-12)24-17(13)16(19(21)23-3)15(11)18(20)22-2/h4-9,11,14-17H,10H2,1-3H3/t11-,14+,15+,16+,17+/m0/s1.
What are the key properties of dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate?
dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate is sourced from PubChem (CID 102006500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).