(2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol

C18H26O4S — CID 14167466

IUPAC(2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
SMILESC=C[C@H]([C@@H]1COC(C)(C)O1)[C@@H](O)C[C@@H](O)CSc1ccccc1
InChIInChI=1S/C18H26O4S/c1-4-15(17-11-21-18(2,3)22-17)16(20)10-13(19)12-23-14-8-6-5-7-9-14/h4-9,13,15-17,19-20H,1,10-12H2,2-3H3/t13-,15+,16+,17+/m1/s1
InChIKeyFASVYAPEEJSAAL-IWCQGFGOSA-N
MW338.47 g/mol
LogP2.84
Rot. Bonds8

About (2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol

(2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol (PubChem CID 14167466) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is (2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol.

Molecular Properties

Compound Name(2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
PubChem CID14167466
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Name(2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
SMILESC=C[C@H]([C@@H]1COC(C)(C)O1)[C@@H](O)C[C@@H](O)CSc1ccccc1
InChIInChI=1S/C18H26O4S/c1-4-15(17-11-21-18(2,3)22-17)16(20)10-13(19)12-23-14-8-6-5-7-9-14/h4-9,13,15-17,19-20H,1,10-12H2,2-3H3/t13-,15+,16+,17+/m1/s1
InChIKeyFASVYAPEEJSAAL-IWCQGFGOSA-N
XLogP2.84
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 71456287
(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(E)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol
CID 71461727
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CID 10983762
(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
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(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 134870729

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol?
The IUPAC name of (2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol (CID 14167466) is (2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol.
What is the SMILES notation for (2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol?
The canonical SMILES for (2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol is C=C[C@H]([C@@H]1COC(C)(C)O1)[C@@H](O)C[C@@H](O)CSc1ccccc1.
What is the InChIKey of (2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol?
The InChIKey is FASVYAPEEJSAAL-IWCQGFGOSA-N. The full InChI is InChI=1S/C18H26O4S/c1-4-15(17-11-21-18(2,3)22-17)16(20)10-13(19)12-23-14-8-6-5-7-9-14/h4-9,13,15-17,19-20H,1,10-12H2,2-3H3/t13-,15+,16+,17+/m1/s1.
What are the key properties of (2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol?
(2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol has a molecular weight of 338.47 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol is sourced from PubChem (CID 14167466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).