(5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid

C19H26O4 — CID 88704941

IUPAC(5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
SMILESC=CCC(O)/C=C/[C@@H]1[C@H](C/C=C\C=CCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H26O4/c1-2-7-14(20)10-11-16-15(17-12-13-18(16)23-17)8-5-3-4-6-9-19(21)22/h2-6,10-11,14-18,20H,1,7-9,12-13H2,(H,21,22)/b5-3-,6-4?,11-10+/t14?,15-,16+,17-,18+/m0/s1
InChIKeyPTLCIIAEXKLJPC-HXOVINIOSA-N
MW318.41 g/mol
LogP3.25
Rot. Bonds9

About (5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid

(5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid (PubChem CID 88704941) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid.

Molecular Properties

Compound Name(5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
PubChem CID88704941
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
SMILESC=CCC(O)/C=C/[C@@H]1[C@H](C/C=C\C=CCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H26O4/c1-2-7-14(20)10-11-16-15(17-12-13-18(16)23-17)8-5-3-4-6-9-19(21)22/h2-6,10-11,14-18,20H,1,7-9,12-13H2,(H,21,22)/b5-3-,6-4?,11-10+/t14?,15-,16+,17-,18+/m0/s1
InChIKeyPTLCIIAEXKLJPC-HXOVINIOSA-N
XLogP3.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid with MolForge

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Related Compounds

(5Z)-7-[(1S,2S,3R,4R)-3-(cyclohexylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88675904
(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70579205
2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cycloheptyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enyl]sulfanylacetic acid
CID 70454885
2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid
CID 70454949
(2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol
CID 70481532
(E)-1-[(1S,2S,3R,4R)-3-[(2Z,5E)-5-hydroxyhepta-2,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]non-1-en-3-ol
CID 70482009
(5Z)-7-[(1S,2S,3R,4R)-3-(2-phenylmethoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88675998
(5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88676002
(5Z)-7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88676039
7-[(1S,2S,3R,4S)-3-[3-hydroxy-4-(4-hydroxyphenyl)pent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57124646
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 56611133
(Z)-7-[(1R,2S,3S,4S)-3-prop-2-enoxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70469602

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid?
The IUPAC name of (5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid (CID 88704941) is (5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid.
What is the SMILES notation for (5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid?
The canonical SMILES for (5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid is C=CCC(O)/C=C/[C@@H]1[C@H](C/C=C\C=CCC(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid?
The InChIKey is PTLCIIAEXKLJPC-HXOVINIOSA-N. The full InChI is InChI=1S/C19H26O4/c1-2-7-14(20)10-11-16-15(17-12-13-18(16)23-17)8-5-3-4-6-9-19(21)22/h2-6,10-11,14-18,20H,1,7-9,12-13H2,(H,21,22)/b5-3-,6-4?,11-10+/t14?,15-,16+,17-,18+/m0/s1.
What are the key properties of (5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid?
(5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid has a molecular weight of 318.41 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid is sourced from PubChem (CID 88704941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).