5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid

C22H34O5 — CID 57050443

IUPAC5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid
SMILESCCCCC[C@H](O)C=C[C@@H]1C2C[C@@H]3OC(=C(C)CCCC(=O)O)C[C@H]1[C@@H]3O2
InChIInChI=1S/C22H34O5/c1-3-4-5-8-15(23)10-11-16-17-12-18(14(2)7-6-9-21(24)25)26-20-13-19(16)27-22(17)20/h10-11,15-17,19-20,22-23H,3-9,12-13H2,1-2H3,(H,24,25)/t15-,16-,17+,19?,20-,22-/m0/s1
InChIKeyVQELGMJENKJDED-GQKUKGBCSA-N
MW378.51 g/mol
LogP4.21
Rot. Bonds10

About 5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid

5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid (PubChem CID 57050443) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid.

Molecular Properties

Compound Name5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid
PubChem CID57050443
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid
SMILESCCCCC[C@H](O)C=C[C@@H]1C2C[C@@H]3OC(=C(C)CCCC(=O)O)C[C@H]1[C@@H]3O2
InChIInChI=1S/C22H34O5/c1-3-4-5-8-15(23)10-11-16-17-12-18(14(2)7-6-9-21(24)25)26-20-13-19(16)27-22(17)20/h10-11,15-17,19-20,22-23H,3-9,12-13H2,1-2H3,(H,24,25)/t15-,16-,17+,19?,20-,22-/m0/s1
InChIKeyVQELGMJENKJDED-GQKUKGBCSA-N
XLogP4.21
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid with MolForge

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Related Compounds

5-[(1S,3S,7R,8S,10S)-10-[(3R)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-yl]hex-5-enoic acid
CID 57324780
5-fluoro-5-[5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 57035511
6-chloro-8-(3-hydroxyoct-1-enyl)-2-oxabicyclo[3.2.1]octan-3-one
CID 71372806
7-[(6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
CID 168792916
7-[(6S)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
CID 174069804
5-[(3aS,4R)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 54496112
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 175047112
(5Z)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
CID 6913570
(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 124762356
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269
(5R)-5-[(2S,3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-hydroxypentanoic acid
CID 101126613
(Z)-7-[(1S,5R,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid
CID 10429873

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid?
The IUPAC name of 5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid (CID 57050443) is 5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid.
What is the SMILES notation for 5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid?
The canonical SMILES for 5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid is CCCCC[C@H](O)C=C[C@@H]1C2C[C@@H]3OC(=C(C)CCCC(=O)O)C[C@H]1[C@@H]3O2.
What is the InChIKey of 5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid?
The InChIKey is VQELGMJENKJDED-GQKUKGBCSA-N. The full InChI is InChI=1S/C22H34O5/c1-3-4-5-8-15(23)10-11-16-17-12-18(14(2)7-6-9-21(24)25)26-20-13-19(16)27-22(17)20/h10-11,15-17,19-20,22-23H,3-9,12-13H2,1-2H3,(H,24,25)/t15-,16-,17+,19?,20-,22-/m0/s1.
What are the key properties of 5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid?
5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid has a molecular weight of 378.51 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,3S,7R,8S,10S)-10-[(3S)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-ylidene]hexanoic acid is sourced from PubChem (CID 57050443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).