methyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate

C17H20O4 — CID 59051808

IUPACmethyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)[C@@H]2CCCC[C@@]2(O)O1
InChIInChI=1S/C17H20O4/c1-20-16(18)15-11-13(12-7-3-2-4-8-12)14-9-5-6-10-17(14,19)21-15/h2-4,7-8,11,13-14,19H,5-6,9-10H2,1H3/t13-,14-,17+/m0/s1
InChIKeyCWKXRPMQOOYKMA-GRDNDAEWSA-N
MW288.34 g/mol
LogP2.74
Rot. Bonds2

About methyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate

methyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate (PubChem CID 59051808) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
PubChem CID59051808
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namemethyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
SMILESCOC(=O)C1=C[C@@H](c2ccccc2)[C@@H]2CCCC[C@@]2(O)O1
InChIInChI=1S/C17H20O4/c1-20-16(18)15-11-13(12-7-3-2-4-8-12)14-9-5-6-10-17(14,19)21-15/h2-4,7-8,11,13-14,19H,5-6,9-10H2,1H3/t13-,14-,17+/m0/s1
InChIKeyCWKXRPMQOOYKMA-GRDNDAEWSA-N
XLogP2.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate?
The IUPAC name of methyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate (CID 59051808) is methyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate.
What is the SMILES notation for methyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate?
The canonical SMILES for methyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate is COC(=O)C1=C[C@@H](c2ccccc2)[C@@H]2CCCC[C@@]2(O)O1.
What is the InChIKey of methyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate?
The InChIKey is CWKXRPMQOOYKMA-GRDNDAEWSA-N. The full InChI is InChI=1S/C17H20O4/c1-20-16(18)15-11-13(12-7-3-2-4-8-12)14-9-5-6-10-17(14,19)21-15/h2-4,7-8,11,13-14,19H,5-6,9-10H2,1H3/t13-,14-,17+/m0/s1.
What are the key properties of methyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate?
methyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aS,8aR)-8a-hydroxy-4-phenyl-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate is sourced from PubChem (CID 59051808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).