[(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate

C26H44O6S — CID 87558983

IUPAC[(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCC1(CC[C@H]([C@@H](C)CO)[C@@H](CC)OS(=O)(=O)c2ccc(C)cc2)OCCO1
InChIInChI=1S/C26H44O6S/c1-5-7-8-9-10-16-26(30-18-19-31-26)17-15-24(22(4)20-27)25(6-2)32-33(28,29)23-13-11-21(3)12-14-23/h11-14,22,24-25,27H,5-10,15-20H2,1-4H3/t22-,24+,25+/m0/s1
InChIKeyKGGNCNBIXSLRFX-ICDZXHCJSA-N
MW484.70 g/mol
LogP5.61
Rot. Bonds16

About [(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate

[(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate (PubChem CID 87558983) has the molecular formula C26H44O6S and a molecular weight of 484.70 g/mol. Its IUPAC name is [(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate
PubChem CID87558983
Molecular FormulaC26H44O6S
Molecular Weight484.70 g/mol
Exact Mass484.29
IUPAC Name[(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate
SMILESCCCCCCCC1(CC[C@H]([C@@H](C)CO)[C@@H](CC)OS(=O)(=O)c2ccc(C)cc2)OCCO1
InChIInChI=1S/C26H44O6S/c1-5-7-8-9-10-16-26(30-18-19-31-26)17-15-24(22(4)20-27)25(6-2)32-33(28,29)23-13-11-21(3)12-14-23/h11-14,22,24-25,27H,5-10,15-20H2,1-4H3/t22-,24+,25+/m0/s1
InChIKeyKGGNCNBIXSLRFX-ICDZXHCJSA-N
XLogP5.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.70
LogP ≤ 55.61
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 [(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate (CID 87558983) is [(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate is CCCCCCCC1(CC[C@H]([C@@H](C)CO)[C@@H](CC)OS(=O)(=O)c2ccc(C)cc2)OCCO1.
What is the InChIKey of [(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is KGGNCNBIXSLRFX-ICDZXHCJSA-N. The full InChI is InChI=1S/C26H44O6S/c1-5-7-8-9-10-16-26(30-18-19-31-26)17-15-24(22(4)20-27)25(6-2)32-33(28,29)23-13-11-21(3)12-14-23/h11-14,22,24-25,27H,5-10,15-20H2,1-4H3/t22-,24+,25+/m0/s1.
What are the key properties of [(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate?
[(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 484.70 g/mol, XLogP of 5.61, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-6-hydroxy-5-methylhexan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87558983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).