methyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate

C19H26O6S3 — CID 15700099

IUPACmethyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate
SMILESCOC(=O)/C=C\[C@H](OS(C)(=O)=O)[C@@H](CC1SCCCS1)OCc1ccccc1
InChIInChI=1S/C19H26O6S3/c1-23-18(20)10-9-16(25-28(2,21)22)17(13-19-26-11-6-12-27-19)24-14-15-7-4-3-5-8-15/h3-5,7-10,16-17,19H,6,11-14H2,1-2H3/b10-9-/t16-,17+/m0/s1
InChIKeyFOHZCNHSWGNDPV-ZRNVIFCMSA-N
MW446.61 g/mol
LogP3.23
Rot. Bonds10

About methyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate

methyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate (PubChem CID 15700099) has the molecular formula C19H26O6S3 and a molecular weight of 446.61 g/mol. Its IUPAC name is methyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate.

Molecular Properties

Compound Namemethyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate
PubChem CID15700099
Molecular FormulaC19H26O6S3
Molecular Weight446.61 g/mol
Exact Mass446.09
IUPAC Namemethyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate
SMILESCOC(=O)/C=C\[C@H](OS(C)(=O)=O)[C@@H](CC1SCCCS1)OCc1ccccc1
InChIInChI=1S/C19H26O6S3/c1-23-18(20)10-9-16(25-28(2,21)22)17(13-19-26-11-6-12-27-19)24-14-15-7-4-3-5-8-15/h3-5,7-10,16-17,19H,6,11-14H2,1-2H3/b10-9-/t16-,17+/m0/s1
InChIKeyFOHZCNHSWGNDPV-ZRNVIFCMSA-N
XLogP3.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate?
The IUPAC name of methyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate (CID 15700099) is methyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate.
What is the SMILES notation for methyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate?
The canonical SMILES for methyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate is COC(=O)/C=C\[C@H](OS(C)(=O)=O)[C@@H](CC1SCCCS1)OCc1ccccc1.
What is the InChIKey of methyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate?
The InChIKey is FOHZCNHSWGNDPV-ZRNVIFCMSA-N. The full InChI is InChI=1S/C19H26O6S3/c1-23-18(20)10-9-16(25-28(2,21)22)17(13-19-26-11-6-12-27-19)24-14-15-7-4-3-5-8-15/h3-5,7-10,16-17,19H,6,11-14H2,1-2H3/b10-9-/t16-,17+/m0/s1.
What are the key properties of methyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate?
methyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate has a molecular weight of 446.61 g/mol, XLogP of 3.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,4S,5R)-6-(1,3-dithian-2-yl)-4-methylsulfonyloxy-5-phenylmethoxyhex-2-enoate is sourced from PubChem (CID 15700099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).