1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol

C18H30O3S — CID 57314837

IUPAC1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol
SMILESC=CCC(O)CC[C@H]1C2CC[C@H](O2)[C@H]1[C@@H](O)C=CCSCC
InChIInChI=1S/C18H30O3S/c1-3-6-13(19)8-9-14-16-10-11-17(21-16)18(14)15(20)7-5-12-22-4-2/h3,5,7,13-20H,1,4,6,8-12H2,2H3/t13?,14-,15-,16?,17-,18+/m0/s1
InChIKeyXDVPXKVHCUXTIN-NTAZQAGHSA-N
MW326.50 g/mol
LogP3.17
Rot. Bonds10

About 1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol

1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol (PubChem CID 57314837) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is 1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol.

Molecular Properties

Compound Name1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol
PubChem CID57314837
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Name1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol
SMILESC=CCC(O)CC[C@H]1C2CC[C@H](O2)[C@H]1[C@@H](O)C=CCSCC
InChIInChI=1S/C18H30O3S/c1-3-6-13(19)8-9-14-16-10-11-17(21-16)18(14)15(20)7-5-12-22-4-2/h3,5,7,13-20H,1,4,6,8-12H2,2H3/t13?,14-,15-,16?,17-,18+/m0/s1
InChIKeyXDVPXKVHCUXTIN-NTAZQAGHSA-N
XLogP3.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 53.17
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 1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol with MolForge

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Related Compounds

(1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol
CID 56993061
1-cyclopentylhex-5-en-3-ol
CID 115778851
(3S)-hex-5-en-3-ol
CID 10749148
hex-5-en-3-ol
CID 158321330
(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
(4R)-dodec-1-en-4-ol
CID 11074077
(4R,5E,8R)-undeca-1,5-diene-4,8-diol
CID 101231224
hex-5-ene-1,3-diol
CID 15626312
(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
(4S)-oct-1-en-7-yn-4-ol
CID 101065772
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
(4R)-8-methylnon-1-en-4-ol
CID 11672703

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol?
The IUPAC name of 1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol (CID 57314837) is 1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol.
What is the SMILES notation for 1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol?
The canonical SMILES for 1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol is C=CCC(O)CC[C@H]1C2CC[C@H](O2)[C@H]1[C@@H](O)C=CCSCC.
What is the InChIKey of 1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol?
The InChIKey is XDVPXKVHCUXTIN-NTAZQAGHSA-N. The full InChI is InChI=1S/C18H30O3S/c1-3-6-13(19)8-9-14-16-10-11-17(21-16)18(14)15(20)7-5-12-22-4-2/h3,5,7,13-20H,1,4,6,8-12H2,2H3/t13?,14-,15-,16?,17-,18+/m0/s1.
What are the key properties of 1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol?
1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol has a molecular weight of 326.50 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S)-3-[(1S)-4-ethylsulfanyl-1-hydroxybut-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hex-5-en-3-ol is sourced from PubChem (CID 57314837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).