methyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate

C17H26O4 — CID 53486496

IUPACmethyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate
SMILESCCCC[C@H]1OC2=C(C[C@@H]1C(=O)OC)C(=O)CC(C)(C)C2
InChIInChI=1S/C17H26O4/c1-5-6-7-14-12(16(19)20-4)8-11-13(18)9-17(2,3)10-15(11)21-14/h12,14H,5-10H2,1-4H3/t12-,14+/m0/s1
InChIKeyVTYBFPBOYORAJU-GXTWGEPZSA-N
MW294.39 g/mol
LogP3.40
Rot. Bonds4

About methyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate

methyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate (PubChem CID 53486496) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate
PubChem CID53486496
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate
SMILESCCCC[C@H]1OC2=C(C[C@@H]1C(=O)OC)C(=O)CC(C)(C)C2
InChIInChI=1S/C17H26O4/c1-5-6-7-14-12(16(19)20-4)8-11-13(18)9-17(2,3)10-15(11)21-14/h12,14H,5-10H2,1-4H3/t12-,14+/m0/s1
InChIKeyVTYBFPBOYORAJU-GXTWGEPZSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate?
The IUPAC name of methyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate (CID 53486496) is methyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate is CCCC[C@H]1OC2=C(C[C@@H]1C(=O)OC)C(=O)CC(C)(C)C2.
What is the InChIKey of methyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate?
The InChIKey is VTYBFPBOYORAJU-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-6-7-14-12(16(19)20-4)8-11-13(18)9-17(2,3)10-15(11)21-14/h12,14H,5-10H2,1-4H3/t12-,14+/m0/s1.
What are the key properties of methyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate?
methyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 53486496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).