[(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate

C30H36O5S — CID 10874868

IUPAC[(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate
SMILESC=CC[C@H](C)[C@H](OCc1ccccc1)C(COCc1ccccc1)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36O5S/c1-4-11-25(3)30(34-21-27-14-9-6-10-15-27)28(22-33-20-26-12-7-5-8-13-26)23-35-36(31,32)29-18-16-24(2)17-19-29/h4-10,12-19,25,28,30H,1,11,20-23H2,2-3H3/t25-,28?,30-/m0/s1
InChIKeyRYVIYJSXTVUWSR-NFUCCUETSA-N
MW508.68 g/mol
LogP6.33
Rot. Bonds15

About [(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate

[(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate (PubChem CID 10874868) has the molecular formula C30H36O5S and a molecular weight of 508.68 g/mol. Its IUPAC name is [(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate
PubChem CID10874868
Molecular FormulaC30H36O5S
Molecular Weight508.68 g/mol
Exact Mass508.23
IUPAC Name[(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate
SMILESC=CC[C@H](C)[C@H](OCc1ccccc1)C(COCc1ccccc1)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36O5S/c1-4-11-25(3)30(34-21-27-14-9-6-10-15-27)28(22-33-20-26-12-7-5-8-13-26)23-35-36(31,32)29-18-16-24(2)17-19-29/h4-10,12-19,25,28,30H,1,11,20-23H2,2-3H3/t25-,28?,30-/m0/s1
InChIKeyRYVIYJSXTVUWSR-NFUCCUETSA-N
XLogP6.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol
CID 11078744
[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
CID 90411478
[(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate
CID 71733858
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 87551567
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate
CID 11636166
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
[(2S,3R)-2,4-dimethyl-3-phenylmethoxy(114C)pentyl] 4-methylbenzenesulfonate
CID 11360944
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
[3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene
CID 166897060
[(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate
CID 11783781

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate (CID 10874868) is [(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate is C=CC[C@H](C)[C@H](OCc1ccccc1)C(COCc1ccccc1)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate?
The InChIKey is RYVIYJSXTVUWSR-NFUCCUETSA-N. The full InChI is InChI=1S/C30H36O5S/c1-4-11-25(3)30(34-21-27-14-9-6-10-15-27)28(22-33-20-26-12-7-5-8-13-26)23-35-36(31,32)29-18-16-24(2)17-19-29/h4-10,12-19,25,28,30H,1,11,20-23H2,2-3H3/t25-,28?,30-/m0/s1.
What are the key properties of [(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate?
[(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate has a molecular weight of 508.68 g/mol, XLogP of 6.33, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10874868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).