[(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate

C18H26O6S — CID 11257223

IUPAC[(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate
SMILESC=CC[C@H](COS(C)(=O)=O)[C@@H]1OC(c2ccc(OC)cc2)OC[C@@H]1C
InChIInChI=1S/C18H26O6S/c1-5-6-15(12-23-25(4,19)20)17-13(2)11-22-18(24-17)14-7-9-16(21-3)10-8-14/h5,7-10,13,15,17-18H,1,6,11-12H2,2-4H3/t13-,15+,17+,18?/m0/s1
InChIKeyQNJITELBFFABGN-SUZORAIBSA-N
MW370.47 g/mol
LogP2.91
Rot. Bonds8

About [(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate

[(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate (PubChem CID 11257223) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is [(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate
PubChem CID11257223
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Name[(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate
SMILESC=CC[C@H](COS(C)(=O)=O)[C@@H]1OC(c2ccc(OC)cc2)OC[C@@H]1C
InChIInChI=1S/C18H26O6S/c1-5-6-15(12-23-25(4,19)20)17-13(2)11-22-18(24-17)14-7-9-16(21-3)10-8-14/h5,7-10,13,15,17-18H,1,6,11-12H2,2-4H3/t13-,15+,17+,18?/m0/s1
InChIKeyQNJITELBFFABGN-SUZORAIBSA-N
XLogP2.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane
CID 89375604
(2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol
CID 11054609
(2S)-2-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol
CID 129384933
(2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal
CID 87897708
(2S,4S,5S)-4-[(2S,4R)-3-methoxy-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentan-2-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxane
CID 11733998
(E,4R)-4-[(2R,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-2-en-1-ol
CID 10661314
(2S,4S,5S)-2-(4-methoxyphenyl)-4-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5-methyl-1,3-dioxane
CID 11825831
(3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol
CID 10662734
(2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol
CID 11174734
[(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propyl]-triphenylphosphanium
CID 101220093
[3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate
CID 59283270
N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
CID 78350442

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate?
The IUPAC name of [(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate (CID 11257223) is [(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate.
What is the SMILES notation for [(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate?
The canonical SMILES for [(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate is C=CC[C@H](COS(C)(=O)=O)[C@@H]1OC(c2ccc(OC)cc2)OC[C@@H]1C.
What is the InChIKey of [(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate?
The InChIKey is QNJITELBFFABGN-SUZORAIBSA-N. The full InChI is InChI=1S/C18H26O6S/c1-5-6-15(12-23-25(4,19)20)17-13(2)11-22-18(24-17)14-7-9-16(21-3)10-8-14/h5,7-10,13,15,17-18H,1,6,11-12H2,2-4H3/t13-,15+,17+,18?/m0/s1.
What are the key properties of [(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate?
[(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate has a molecular weight of 370.47 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate is sourced from PubChem (CID 11257223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).