ethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate

C15H22O5 — CID 101078009

IUPACethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate
SMILESCCOC(=O)[C@]12C=CC(=O)[C@@H](C)C1OC(C)(C)C[C@H]2O
InChIInChI=1S/C15H22O5/c1-5-19-13(18)15-7-6-10(16)9(2)12(15)20-14(3,4)8-11(15)17/h6-7,9,11-12,17H,5,8H2,1-4H3/t9-,11-,12?,15+/m1/s1
InChIKeyUNDICGKHYKIKNB-ZSFDMHAASA-N
MW282.34 g/mol
LogP1.24
Rot. Bonds2

About ethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate

ethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate (PubChem CID 101078009) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate
PubChem CID101078009
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Nameethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate
SMILESCCOC(=O)[C@]12C=CC(=O)[C@@H](C)C1OC(C)(C)C[C@H]2O
InChIInChI=1S/C15H22O5/c1-5-19-13(18)15-7-6-10(16)9(2)12(15)20-14(3,4)8-11(15)17/h6-7,9,11-12,17H,5,8H2,1-4H3/t9-,11-,12?,15+/m1/s1
InChIKeyUNDICGKHYKIKNB-ZSFDMHAASA-N
XLogP1.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate?
The IUPAC name of ethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate (CID 101078009) is ethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate.
What is the SMILES notation for ethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate?
The canonical SMILES for ethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate is CCOC(=O)[C@]12C=CC(=O)[C@@H](C)C1OC(C)(C)C[C@H]2O.
What is the InChIKey of ethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate?
The InChIKey is UNDICGKHYKIKNB-ZSFDMHAASA-N. The full InChI is InChI=1S/C15H22O5/c1-5-19-13(18)15-7-6-10(16)9(2)12(15)20-14(3,4)8-11(15)17/h6-7,9,11-12,17H,5,8H2,1-4H3/t9-,11-,12?,15+/m1/s1.
What are the key properties of ethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate?
ethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,4aS,8S)-4-hydroxy-2,2,8-trimethyl-7-oxo-3,4,8,8a-tetrahydrochromene-4a-carboxylate is sourced from PubChem (CID 101078009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).