[(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate

C25H40O6S — CID 90350375

IUPAC[(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate
SMILESCCCCCCCC1(CC[C@@H]2[C@@H](C)[C@@H](O)C[C@H]2OS(=O)(=O)c2ccc(C)cc2)OCCO1
InChIInChI=1S/C25H40O6S/c1-4-5-6-7-8-14-25(29-16-17-30-25)15-13-22-20(3)23(26)18-24(22)31-32(27,28)21-11-9-19(2)10-12-21/h9-12,20,22-24,26H,4-8,13-18H2,1-3H3/t20-,22-,23+,24-/m1/s1
InChIKeyXUGGJOMKIYWYJY-CAUSLRQDSA-N
MW468.66 g/mol
LogP4.97
Rot. Bonds12

About [(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate

[(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate (PubChem CID 90350375) has the molecular formula C25H40O6S and a molecular weight of 468.66 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate
PubChem CID90350375
Molecular FormulaC25H40O6S
Molecular Weight468.66 g/mol
Exact Mass468.25
IUPAC Name[(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate
SMILESCCCCCCCC1(CC[C@@H]2[C@@H](C)[C@@H](O)C[C@H]2OS(=O)(=O)c2ccc(C)cc2)OCCO1
InChIInChI=1S/C25H40O6S/c1-4-5-6-7-8-14-25(29-16-17-30-25)15-13-22-20(3)23(26)18-24(22)31-32(27,28)21-11-9-19(2)10-12-21/h9-12,20,22-24,26H,4-8,13-18H2,1-3H3/t20-,22-,23+,24-/m1/s1
InChIKeyXUGGJOMKIYWYJY-CAUSLRQDSA-N
XLogP4.97
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate (CID 90350375) is [(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate is CCCCCCCC1(CC[C@@H]2[C@@H](C)[C@@H](O)C[C@H]2OS(=O)(=O)c2ccc(C)cc2)OCCO1.
What is the InChIKey of [(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate?
The InChIKey is XUGGJOMKIYWYJY-CAUSLRQDSA-N. The full InChI is InChI=1S/C25H40O6S/c1-4-5-6-7-8-14-25(29-16-17-30-25)15-13-22-20(3)23(26)18-24(22)31-32(27,28)21-11-9-19(2)10-12-21/h9-12,20,22-24,26H,4-8,13-18H2,1-3H3/t20-,22-,23+,24-/m1/s1.
What are the key properties of [(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate?
[(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate has a molecular weight of 468.66 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-4-hydroxy-3-methylcyclopentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 90350375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).