(Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane

C23H40O3S2 — CID 159316742

IUPAC(Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane
SMILESCCCCC[C@H](O)/C=C/[C@H]1CC2CC(S2)[C@@H]1C/C=C\CCCC(=O)O.[3H]SCC
InChIInChI=1S/C21H34O3S.C2H6S/c1-2-3-6-9-17(22)13-12-16-14-18-15-20(25-18)19(16)10-7-4-5-8-11-21(23)24;1-2-3/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24);3H,2H2,1H3/b7-4-,13-12+;/t16-,17-,18?,19+,20?;/m0./s1/i/hT
InChIKeyLDFSIQOGHJHSOE-WNFQVYEDSA-N
MW430.71 g/mol
LogP6.13
Rot. Bonds13

About (Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane

(Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane (PubChem CID 159316742) has the molecular formula C23H40O3S2 and a molecular weight of 430.71 g/mol. Its IUPAC name is (Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane.

Molecular Properties

Compound Name(Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane
PubChem CID159316742
Molecular FormulaC23H40O3S2
Molecular Weight430.71 g/mol
Exact Mass430.25
IUPAC Name(Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane
SMILESCCCCC[C@H](O)/C=C/[C@H]1CC2CC(S2)[C@@H]1C/C=C\CCCC(=O)O.[3H]SCC
InChIInChI=1S/C21H34O3S.C2H6S/c1-2-3-6-9-17(22)13-12-16-14-18-15-20(25-18)19(16)10-7-4-5-8-11-21(23)24;1-2-3/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24);3H,2H2,1H3/b7-4-,13-12+;/t16-,17-,18?,19+,20?;/m0./s1/i/hT
InChIKeyLDFSIQOGHJHSOE-WNFQVYEDSA-N
XLogP6.13
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.71
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane with MolForge

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Related Compounds

(Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dithiabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
CID 59915114
(E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 5353250
7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
CID 90849937
(Z)-7-[(2R,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
CID 158420141
7-[3-(3-hydroxyoct-1-enyl)-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
CID 74047087
(E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 166640030
(Z)-7-[(1R,2S,3S,5R)-3-[(E,3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 133126732
(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70468629
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane?
The IUPAC name of (Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane (CID 159316742) is (Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane.
What is the SMILES notation for (Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane?
The canonical SMILES for (Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane is CCCCC[C@H](O)/C=C/[C@H]1CC2CC(S2)[C@@H]1C/C=C\CCCC(=O)O.[3H]SCC.
What is the InChIKey of (Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane?
The InChIKey is LDFSIQOGHJHSOE-WNFQVYEDSA-N. The full InChI is InChI=1S/C21H34O3S.C2H6S/c1-2-3-6-9-17(22)13-12-16-14-18-15-20(25-18)19(16)10-7-4-5-8-11-21(23)24;1-2-3/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24);3H,2H2,1H3/b7-4-,13-12+;/t16-,17-,18?,19+,20?;/m0./s1/i/hT.
What are the key properties of (Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane?
(Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane has a molecular weight of 430.71 g/mol, XLogP of 6.13, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid;tritiosulfanylethane is sourced from PubChem (CID 159316742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).