methyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate

C16H22O5 — CID 102428380

IUPACmethyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2
InChIInChI=1S/C16H22O5/c1-11(7-13(18)20-4)5-6-16(19)14(2)8-12(17)9-15(16,3)21-10-14/h5-7,19H,8-10H2,1-4H3/b6-5+,11-7+/t14-,15-,16+/m1/s1
InChIKeyBGXJFSPEUCRBIH-UIXVTTDBSA-N
MW294.35 g/mol
LogP1.55
Rot. Bonds3

About methyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate

methyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate (PubChem CID 102428380) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate
PubChem CID102428380
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2
InChIInChI=1S/C16H22O5/c1-11(7-13(18)20-4)5-6-16(19)14(2)8-12(17)9-15(16,3)21-10-14/h5-7,19H,8-10H2,1-4H3/b6-5+,11-7+/t14-,15-,16+/m1/s1
InChIKeyBGXJFSPEUCRBIH-UIXVTTDBSA-N
XLogP1.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate with MolForge

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Related Compounds

5-(8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid
CID 539246
methyl (2Z,4E)-5-[(1R,3S,5S,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate
CID 163003232
(1R,5R,8S)-8-hydroxy-8-[(E,3R)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
CID 162949099
(2Z,4E)-5-[(1R,8S)-3-acetyloxy-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
CID 91750632
methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CID 123552423
methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 15608922
5-(4-hydroxy-5,5-dimethyl-7-oxo-1-oxaspiro[2.5]octan-4-yl)-3-methylpenta-2,4-dienoic acid
CID 162876308
(2Z,4E)-5-[(1R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
CID 91750631
(2Z,4E)-5-[(1S,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate
CID 138319162
(2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid
CID 22848146
methyl (2Z,4E)-5-(1-hydroxy-2,2-dimethyl-4-oxo-3H-naphthalen-1-yl)-3-methylpenta-2,4-dienoate
CID 169186070
methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 123475468

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate (CID 102428380) is methyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate is COC(=O)/C=C(C)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2.
What is the InChIKey of methyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is BGXJFSPEUCRBIH-UIXVTTDBSA-N. The full InChI is InChI=1S/C16H22O5/c1-11(7-13(18)20-4)5-6-16(19)14(2)8-12(17)9-15(16,3)21-10-14/h5-7,19H,8-10H2,1-4H3/b6-5+,11-7+/t14-,15-,16+/m1/s1.
What are the key properties of methyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate?
methyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 294.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 102428380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).