methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate

C22H36O3S — CID 91064266

IUPACmethyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate
SMILESCCCCC[C@H](O)C=CC1SC2CC(C2)[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C22H36O3S/c1-3-4-7-10-18(23)13-14-21-20(17-15-19(16-17)26-21)11-8-5-6-9-12-22(24)25-2/h5,8,13-14,17-21,23H,3-4,6-7,9-12,15-16H2,1-2H3/t17?,18-,19?,20-,21?/m0/s1
InChIKeyCCWLYMYUCHGIDU-ATSKTCODSA-N
MW380.59 g/mol
LogP5.28
Rot. Bonds12

About methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate

methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate (PubChem CID 91064266) has the molecular formula C22H36O3S and a molecular weight of 380.59 g/mol. Its IUPAC name is methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate
PubChem CID91064266
Molecular FormulaC22H36O3S
Molecular Weight380.59 g/mol
Exact Mass380.24
IUPAC Namemethyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate
SMILESCCCCC[C@H](O)C=CC1SC2CC(C2)[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C22H36O3S/c1-3-4-7-10-18(23)13-14-21-20(17-15-19(16-17)26-21)11-8-5-6-9-12-22(24)25-2/h5,8,13-14,17-21,23H,3-4,6-7,9-12,15-16H2,1-2H3/t17?,18-,19?,20-,21?/m0/s1
InChIKeyCCWLYMYUCHGIDU-ATSKTCODSA-N
XLogP5.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
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 methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate with MolForge

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Related Compounds

methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
CID 90967713
methyl (E)-7-[2-hydroxy-5-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 14214746
(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
methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 70464286
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
(E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 5353250
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
methyl 7-[(1R,4S,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 67313123
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate
CID 90141838
(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
methyl 9-hydroxyhexadec-7-enoate
CID 73069311

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate?
The IUPAC name of methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate (CID 91064266) is methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate is CCCCC[C@H](O)C=CC1SC2CC(C2)[C@@H]1CC=CCCCC(=O)OC.
What is the InChIKey of methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate?
The InChIKey is CCWLYMYUCHGIDU-ATSKTCODSA-N. The full InChI is InChI=1S/C22H36O3S/c1-3-4-7-10-18(23)13-14-21-20(17-15-19(16-17)26-21)11-8-5-6-9-12-22(24)25-2/h5,8,13-14,17-21,23H,3-4,6-7,9-12,15-16H2,1-2H3/t17?,18-,19?,20-,21?/m0/s1.
What are the key properties of methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate?
methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate has a molecular weight of 380.59 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2-thiabicyclo[3.1.1]heptan-4-yl]hept-5-enoate is sourced from PubChem (CID 91064266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).