[(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate

C25H32O8S — CID 72711455

IUPAC[(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate
SMILESC=C[C@H](C(CO)OS(C)(=O)=O)[C@H]1C[C@@H](COCc2ccc(OC)cc2)O[C@@H](c2ccccc2)O1
InChIInChI=1S/C25H32O8S/c1-4-22(24(15-26)33-34(3,27)28)23-14-21(31-25(32-23)19-8-6-5-7-9-19)17-30-16-18-10-12-20(29-2)13-11-18/h4-13,21-26H,1,14-17H2,2-3H3/t21-,22-,23+,24?,25+/m0/s1
InChIKeyDJESVFLSEPSKOG-JZGJKWFZSA-N
MW492.59 g/mol
LogP3.22
Rot. Bonds12

About [(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate

[(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate (PubChem CID 72711455) has the molecular formula C25H32O8S and a molecular weight of 492.59 g/mol. Its IUPAC name is [(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate
PubChem CID72711455
Molecular FormulaC25H32O8S
Molecular Weight492.59 g/mol
Exact Mass492.18
IUPAC Name[(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate
SMILESC=C[C@H](C(CO)OS(C)(=O)=O)[C@H]1C[C@@H](COCc2ccc(OC)cc2)O[C@@H](c2ccccc2)O1
InChIInChI=1S/C25H32O8S/c1-4-22(24(15-26)33-34(3,27)28)23-14-21(31-25(32-23)19-8-6-5-7-9-19)17-30-16-18-10-12-20(29-2)13-11-18/h4-13,21-26H,1,14-17H2,2-3H3/t21-,22-,23+,24?,25+/m0/s1
InChIKeyDJESVFLSEPSKOG-JZGJKWFZSA-N
XLogP3.22
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate with MolForge

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Related Compounds

ethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate
CID 72711005
ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate
CID 72711236
ethyl (E)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
CID 72711234
ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
CID 72711456
(4S,5R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-phenyl-1,3-dioxan-5-ol
CID 11313942
(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
CID 11268344
2-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]ethanol
CID 102517536
(4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]oxolane-2,4-diol
CID 171123464
(4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol
CID 73054112
(2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane
CID 102019920
2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol
CID 72976602
[(4S,5S)-2-(4-methoxyphenyl)-5-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
CID 11221635

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate?
The IUPAC name of [(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate (CID 72711455) is [(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate.
What is the SMILES notation for [(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate?
The canonical SMILES for [(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate is C=C[C@H](C(CO)OS(C)(=O)=O)[C@H]1C[C@@H](COCc2ccc(OC)cc2)O[C@@H](c2ccccc2)O1.
What is the InChIKey of [(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate?
The InChIKey is DJESVFLSEPSKOG-JZGJKWFZSA-N. The full InChI is InChI=1S/C25H32O8S/c1-4-22(24(15-26)33-34(3,27)28)23-14-21(31-25(32-23)19-8-6-5-7-9-19)17-30-16-18-10-12-20(29-2)13-11-18/h4-13,21-26H,1,14-17H2,2-3H3/t21-,22-,23+,24?,25+/m0/s1.
What are the key properties of [(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate?
[(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate has a molecular weight of 492.59 g/mol, XLogP of 3.22, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate is sourced from PubChem (CID 72711455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).