methyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C18H18O4 — CID 162731351

IUPACmethyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O)C2C(/C=C/c3ccccc3)=CCC12
InChIInChI=1S/C18H18O4/c1-21-17(19)15-11-22-18(20)16-13(9-10-14(15)16)8-7-12-5-3-2-4-6-12/h2-9,11,14,16,18,20H,10H2,1H3/b8-7+
InChIKeyDHYFPAYTDFOLEO-BQYQJAHWSA-N
MW298.34 g/mol
LogP2.67
Rot. Bonds3

About methyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 162731351) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID162731351
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namemethyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O)C2C(/C=C/c3ccccc3)=CCC12
InChIInChI=1S/C18H18O4/c1-21-17(19)15-11-22-18(20)16-13(9-10-14(15)16)8-7-12-5-3-2-4-6-12/h2-9,11,14,16,18,20H,10H2,1H3/b8-7+
InChIKeyDHYFPAYTDFOLEO-BQYQJAHWSA-N
XLogP2.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Related Compounds

methyl (4aS,7aS)-1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 148550415
methyl 7-(aminomethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 139444368
methyl (1R,4aS,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 101472898
methyl (1R,4aS,7aS)-7-(methoxyiminomethyl)-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 142634069
methyl (1S,4aR,7aS)-7-(hydroxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162997262
methyl (1S,4aS,7aS)-1-(1-ethoxyethoxy)-7-formyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 148550015
methyl (4aS,7S,7aS)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 148550426
methyl (1S,6S)-10-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 154093778
methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 171783207
methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 54535510
methyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 142634073
methyl (1R,4aS,7aS)-1-methoxy-7-[[(2-methylbenzoyl)amino]methyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 71678336

Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 162731351) is methyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(O)C2C(/C=C/c3ccccc3)=CCC12.
What is the InChIKey of methyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is DHYFPAYTDFOLEO-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H18O4/c1-21-17(19)15-11-22-18(20)16-13(9-10-14(15)16)8-7-12-5-3-2-4-6-12/h2-9,11,14,16,18,20H,10H2,1H3/b8-7+.
What are the key properties of methyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-7-[(E)-2-phenylethenyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 162731351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).