(5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid

C16H22O5 — CID 163060152

IUPAC(5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid
SMILESCOc1cc(C(C)=C[C@@H](C)CCCC(=O)O)oc(=O)c1C
InChIInChI=1S/C16H22O5/c1-10(6-5-7-15(17)18)8-11(2)13-9-14(20-4)12(3)16(19)21-13/h8-10H,5-7H2,1-4H3,(H,17,18)/t10-/m0/s1
InChIKeyHXLDSEPZKLJMIQ-JTQLQIEISA-N
MW294.35 g/mol
LogP3.25
Rot. Bonds7

About (5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid

(5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid (PubChem CID 163060152) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid.

Molecular Properties

Compound Name(5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid
PubChem CID163060152
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid
SMILESCOc1cc(C(C)=C[C@@H](C)CCCC(=O)O)oc(=O)c1C
InChIInChI=1S/C16H22O5/c1-10(6-5-7-15(17)18)8-11(2)13-9-14(20-4)12(3)16(19)21-13/h8-10H,5-7H2,1-4H3,(H,17,18)/t10-/m0/s1
InChIKeyHXLDSEPZKLJMIQ-JTQLQIEISA-N
XLogP3.25
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
CID 75061205
4-methoxy-3-methyl-6-[(E,4R)-4-methylhex-2-en-2-yl]pyran-2-one
CID 163072280
4-methoxy-3-methyl-6-(4-methylpent-2-en-2-yl)pyran-2-one
CID 162940800
11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid
CID 163110607
6-[(E)-4-hydroxybut-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 135563708
(E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
CID 100623149
6-[(Z)-1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 162959203
6-[(Z)-1-(2,3-dimethyloxiran-2-yl)prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 102217554
6-[1-[(2S,3S)-2,3-dimethyloxiran-2-yl]prop-1-en-2-yl]-4-methoxy-3-methylpyran-2-one
CID 162959204
2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one
CID 146682271
6-(7-hydroxy-4,6-dimethylhepta-2,4-dien-2-yl)-4-methoxy-5-methylpyran-2-one
CID 75130823
5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate
CID 175964709

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid?
The IUPAC name of (5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid (CID 163060152) is (5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid.
What is the SMILES notation for (5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid?
The canonical SMILES for (5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid is COc1cc(C(C)=C[C@@H](C)CCCC(=O)O)oc(=O)c1C.
What is the InChIKey of (5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid?
The InChIKey is HXLDSEPZKLJMIQ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22O5/c1-10(6-5-7-15(17)18)8-11(2)13-9-14(20-4)12(3)16(19)21-13/h8-10H,5-7H2,1-4H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid?
(5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid is sourced from PubChem (CID 163060152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).