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

C16H24O5 — CID 163003232

IUPACmethyl (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
SMILESCOC(=O)/C=C(C)\C=C\[C@]1(O)[C@@]2(C)CO[C@@]1(C)C[C@@H](O)C2
InChIInChI=1S/C16H24O5/c1-11(7-13(18)20-4)5-6-16(19)14(2)8-12(17)9-15(16,3)21-10-14/h5-7,12,17,19H,8-10H2,1-4H3/b6-5+,11-7-/t12-,14+,15-,16-/m0/s1
InChIKeyQNMHUZMKLBWTQM-FLWKEOKBSA-N
MW296.36 g/mol
LogP1.34
Rot. Bonds3

About 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

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 (PubChem CID 163003232) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID163003232
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namemethyl (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
SMILESCOC(=O)/C=C(C)\C=C\[C@]1(O)[C@@]2(C)CO[C@@]1(C)C[C@@H](O)C2
InChIInChI=1S/C16H24O5/c1-11(7-13(18)20-4)5-6-16(19)14(2)8-12(17)9-15(16,3)21-10-14/h5-7,12,17,19H,8-10H2,1-4H3/b6-5+,11-7-/t12-,14+,15-,16-/m0/s1
InChIKeyQNMHUZMKLBWTQM-FLWKEOKBSA-N
XLogP1.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
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 (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 with MolForge

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Related Compounds

Dihydrophaseic Acid
CID 11988272
Peridinin
CID 5289155
Dihydrophaseic acid 4-O-beta-D-glucoside
CID 11988281
(2Z,4E)-5-[(1R,3R,5R,8S)-8-hydroxy-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
CID 95223199
Ditaxin
CID 44583854
Phomaketide D
CID 132526609
Hydratopyrrhoxanthinol
CID 131752063
Epidihydrophaseic acid
CID 14160513
8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3,8-diol
CID 75368776
scutebata T
CID 122177456
Epi-dihydrophaseic acid
CID 11988273
[(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate
CID 122177461

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C(C)\C=C\[C@]1(O)[C@@]2(C)CO[C@@]1(C)C[C@@H](O)C2.
What is the InChIKey of 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?
The InChIKey is QNMHUZMKLBWTQM-FLWKEOKBSA-N. The full InChI is InChI=1S/C16H24O5/c1-11(7-13(18)20-4)5-6-16(19)14(2)8-12(17)9-15(16,3)21-10-14/h5-7,12,17,19H,8-10H2,1-4H3/b6-5+,11-7-/t12-,14+,15-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 296.36 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163003232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).