[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol

C17H26O4S2 — CID 44588353

IUPAC[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
SMILESCCSC(SCC)[C@@H]1O[C@H](c2ccccc2)O[C@H](CO)[C@@H]1OC
InChIInChI=1S/C17H26O4S2/c1-4-22-17(23-5-2)15-14(19-3)13(11-18)20-16(21-15)12-9-7-6-8-10-12/h6-10,13-18H,4-5,11H2,1-3H3/t13-,14+,15-,16-/m1/s1
InChIKeyNRKSQPAOMKCPIY-QKPAOTATSA-N
MW358.53 g/mol
LogP3.31
Rot. Bonds8

About [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol

[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol (PubChem CID 44588353) has the molecular formula C17H26O4S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol.

Molecular Properties

Compound Name[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
PubChem CID44588353
Molecular FormulaC17H26O4S2
Molecular Weight358.53 g/mol
Exact Mass358.13
IUPAC Name[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
SMILESCCSC(SCC)[C@@H]1O[C@H](c2ccccc2)O[C@H](CO)[C@@H]1OC
InChIInChI=1S/C17H26O4S2/c1-4-22-17(23-5-2)15-14(19-3)13(11-18)20-16(21-15)12-9-7-6-8-10-12/h6-10,13-18H,4-5,11H2,1-3H3/t13-,14+,15-,16-/m1/s1
InChIKeyNRKSQPAOMKCPIY-QKPAOTATSA-N
XLogP3.31
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(4S,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 719727
[(2R,3R,4S,5S)-3,4-dimethoxy-5-phenyloxolan-2-yl]methanol
CID 156513644
(4S,5S)-4,5-bis(methoxymethyl)-2-phenyl-1,3-dioxolane
CID 14265871
[(2R,4R,5R)-5-[(2S,4R,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 34174718
[(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 166446661
ethane;1-[5-hydroxy-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 91482861
1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one
CID 10446163
[(2S,4S,5S)-5-(2-methylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 141385272
(1R,5S,6S,8S)-6,8,9-trimethoxy-3-phenyl-2,4-dioxabicyclo[3.3.1]nonan-7-ol
CID 10804871
ethane;[5-(2-methylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 144861754
(3aS,5R,6R,6aS)-6-methoxy-5-(methoxymethyl)-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 102504528
[(2R,4S,5R)-2-phenyl-5-triethylsilyloxy-1,3-dioxan-4-yl]methanol
CID 102054254

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol?
The IUPAC name of [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol (CID 44588353) is [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol.
What is the SMILES notation for [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol?
The canonical SMILES for [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol is CCSC(SCC)[C@@H]1O[C@H](c2ccccc2)O[C@H](CO)[C@@H]1OC.
What is the InChIKey of [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol?
The InChIKey is NRKSQPAOMKCPIY-QKPAOTATSA-N. The full InChI is InChI=1S/C17H26O4S2/c1-4-22-17(23-5-2)15-14(19-3)13(11-18)20-16(21-15)12-9-7-6-8-10-12/h6-10,13-18H,4-5,11H2,1-3H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol?
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol has a molecular weight of 358.53 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol is sourced from PubChem (CID 44588353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).