(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

C17H24O6 — CID 91750632

IUPAC(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
SMILESCC(=O)OC1CC2(C)OC[C@@](C)(C1)[C@@]2(O)/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C17H24O6/c1-11(7-14(19)20)5-6-17(21)15(3)8-13(23-12(2)18)9-16(17,4)22-10-15/h5-7,13,21H,8-10H2,1-4H3,(H,19,20)/b6-5+,11-7-/t13?,15-,16?,17+/m1/s1
InChIKeyQYOPWKHLKFNPNL-OKYLYIEVSA-N
MW324.37 g/mol
LogP1.83
Rot. Bonds4

About (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

(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 (PubChem CID 91750632) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91750632
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(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
SMILESCC(=O)OC1CC2(C)OC[C@@](C)(C1)[C@@]2(O)/C=C/C(C)=C\C(=O)O
InChIInChI=1S/C17H24O6/c1-11(7-14(19)20)5-6-17(21)15(3)8-13(23-12(2)18)9-16(17,4)22-10-15/h5-7,13,21H,8-10H2,1-4H3,(H,19,20)/b6-5+,11-7-/t13?,15-,16?,17+/m1/s1
InChIKeyQYOPWKHLKFNPNL-OKYLYIEVSA-N
XLogP1.83
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.83
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OC1CC2(C)OC[C@@](C)(C1)[C@@]2(O)/C=C/C(C)=C\C(=O)O.
What is the InChIKey of (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?
The InChIKey is QYOPWKHLKFNPNL-OKYLYIEVSA-N. The full InChI is InChI=1S/C17H24O6/c1-11(7-14(19)20)5-6-17(21)15(3)8-13(23-12(2)18)9-16(17,4)22-10-15/h5-7,13,21H,8-10H2,1-4H3,(H,19,20)/b6-5+,11-7-/t13?,15-,16?,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 324.37 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91750632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).