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

C22H34O5 — CID 57324780

IUPAC5-[(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
SMILESC=C(CCCC(=O)O)C1C[C@H]2[C@@H]3OC(C[C@@H]3O1)[C@H]2C=C[C@H](O)CCCCC
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/h10-11,15-20,22-23H,2-9,12-13H2,1H3,(H,24,25)/t15-,16+,17-,18?,19?,20+,22+/m1/s1
InChIKeyXAMXLLKABGQOHG-CNYCAYJVSA-N
MW378.51 g/mol
LogP3.86
Rot. Bonds11

About 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

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 (PubChem CID 57324780) 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-[(3R)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-yl]hex-5-enoic acid.

Molecular Properties

Compound Name5-[(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
PubChem CID57324780
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name5-[(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
SMILESC=C(CCCC(=O)O)C1C[C@H]2[C@@H]3OC(C[C@@H]3O1)[C@H]2C=C[C@H](O)CCCCC
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/h10-11,15-20,22-23H,2-9,12-13H2,1H3,(H,24,25)/t15-,16+,17-,18?,19?,20+,22+/m1/s1
InChIKeyXAMXLLKABGQOHG-CNYCAYJVSA-N
XLogP3.86
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.86
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-[(3R)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-yl]hex-5-enoic acid with MolForge

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Related Compounds

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
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
(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
7-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-6-oxoheptanoic acid
CID 1866
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic acid
CID 71217034
7-[3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic acid
CID 5353360
(5S)-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-bromopentanoic acid
CID 153483902
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
7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid
CID 6427174
(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
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]acetic acid
CID 15518059

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CCCC(=O)O)C1C[C@H]2[C@@H]3OC(C[C@@H]3O1)[C@H]2C=C[C@H](O)CCCCC.
What is the InChIKey of 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?
The InChIKey is XAMXLLKABGQOHG-CNYCAYJVSA-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/h10-11,15-20,22-23H,2-9,12-13H2,1H3,(H,24,25)/t15-,16+,17-,18?,19?,20+,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 378.51 g/mol, XLogP of 3.86, 11 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-[(3R)-3-hydroxyoct-1-enyl]-4,9-dioxatricyclo[5.2.1.03,8]decan-5-yl]hex-5-enoic acid is sourced from PubChem (CID 57324780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).