(2Z,4E)-5-[(1R,3S,4S,5S,8S)-4-fluoro-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid

C15H21FO5 — CID 101028971

IUPAC(2Z,4E)-5-[(1R,3S,4S,5S,8S)-4-fluoro-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)[C@@H](F)[C@@H](O)C2
InChIInChI=1S/C15H21FO5/c1-9(6-11(18)19)4-5-15(20)13(2)7-10(17)12(16)14(15,3)21-8-13/h4-6,10,12,17,20H,7-8H2,1-3H3,(H,18,19)/b5-4+,9-6-/t10-,12-,13+,14+,15-/m0/s1
InChIKeyNNSJDIPMSBRNSI-MYXRDDPUSA-N
MW300.33 g/mol
LogP1.20
Rot. Bonds3

About (2Z,4E)-5-[(1R,3S,4S,5S,8S)-4-fluoro-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid

(2Z,4E)-5-[(1R,3S,4S,5S,8S)-4-fluoro-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 101028971) has the molecular formula C15H21FO5 and a molecular weight of 300.33 g/mol. Its IUPAC name is (2Z,4E)-5-[(1R,3S,4S,5S,8S)-4-fluoro-3,8-dihydroxy-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,3S,4S,5S,8S)-4-fluoro-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID101028971
Molecular FormulaC15H21FO5
Molecular Weight300.33 g/mol
Exact Mass300.14
IUPAC Name(2Z,4E)-5-[(1R,3S,4S,5S,8S)-4-fluoro-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)[C@@H](F)[C@@H](O)C2
InChIInChI=1S/C15H21FO5/c1-9(6-11(18)19)4-5-15(20)13(2)7-10(17)12(16)14(15,3)21-8-13/h4-6,10,12,17,20H,7-8H2,1-3H3,(H,18,19)/b5-4+,9-6-/t10-,12-,13+,14+,15-/m0/s1
InChIKeyNNSJDIPMSBRNSI-MYXRDDPUSA-N
XLogP1.20
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,3S,4S,5S,8S)-4-fluoro-3,8-dihydroxy-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,3S,4S,5S,8S)-4-fluoro-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid (CID 101028971) is (2Z,4E)-5-[(1R,3S,4S,5S,8S)-4-fluoro-3,8-dihydroxy-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,3S,4S,5S,8S)-4-fluoro-3,8-dihydroxy-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,3S,4S,5S,8S)-4-fluoro-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid is CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)[C@@H](F)[C@@H](O)C2.
What is the InChIKey of (2Z,4E)-5-[(1R,3S,4S,5S,8S)-4-fluoro-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is NNSJDIPMSBRNSI-MYXRDDPUSA-N. The full InChI is InChI=1S/C15H21FO5/c1-9(6-11(18)19)4-5-15(20)13(2)7-10(17)12(16)14(15,3)21-8-13/h4-6,10,12,17,20H,7-8H2,1-3H3,(H,18,19)/b5-4+,9-6-/t10-,12-,13+,14+,15-/m0/s1.
What are the key properties of (2Z,4E)-5-[(1R,3S,4S,5S,8S)-4-fluoro-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-[(1R,3S,4S,5S,8S)-4-fluoro-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 300.33 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[(1R,3S,4S,5S,8S)-4-fluoro-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 101028971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).