[(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate

C24H34O6S — CID 101012296

IUPAC[(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
SMILESCCCCC1(O)OC2(CCCC)OC3C4CC(C1C42)[C@@H]3OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H34O6S/c1-4-6-12-23(25)19-17-14-18-20(19)24(30-23,13-7-5-2)28-21(18)22(17)29-31(26,27)16-10-8-15(3)9-11-16/h8-11,17-22,25H,4-7,12-14H2,1-3H3/t17?,18?,19?,20?,21?,22-,23?,24?/m0/s1
InChIKeyKBAJVNBCXSSZLR-GQJBIPQBSA-N
MW450.60 g/mol
LogP4.15
Rot. Bonds9

About [(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate

[(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate (PubChem CID 101012296) has the molecular formula C24H34O6S and a molecular weight of 450.60 g/mol. Its IUPAC name is [(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
PubChem CID101012296
Molecular FormulaC24H34O6S
Molecular Weight450.60 g/mol
Exact Mass450.21
IUPAC Name[(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
SMILESCCCCC1(O)OC2(CCCC)OC3C4CC(C1C42)[C@@H]3OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H34O6S/c1-4-6-12-23(25)19-17-14-18-20(19)24(30-23,13-7-5-2)28-21(18)22(17)29-31(26,27)16-10-8-15(3)9-11-16/h8-11,17-22,25H,4-7,12-14H2,1-3H3/t17?,18?,19?,20?,21?,22-,23?,24?/m0/s1
InChIKeyKBAJVNBCXSSZLR-GQJBIPQBSA-N
XLogP4.15
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate (CID 101012296) is [(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate is CCCCC1(O)OC2(CCCC)OC3C4CC(C1C42)[C@@H]3OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate?
The InChIKey is KBAJVNBCXSSZLR-GQJBIPQBSA-N. The full InChI is InChI=1S/C24H34O6S/c1-4-6-12-23(25)19-17-14-18-20(19)24(30-23,13-7-5-2)28-21(18)22(17)29-31(26,27)16-10-8-15(3)9-11-16/h8-11,17-22,25H,4-7,12-14H2,1-3H3/t17?,18?,19?,20?,21?,22-,23?,24?/m0/s1.
What are the key properties of [(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate?
[(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate has a molecular weight of 450.60 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,9S)-4,6-dibutyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101012296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).