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

C18H22O6S — CID 101012295

IUPAC[(4S,9S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C3CC4C2OC2(C)OC(C)(O)C3C42)cc1
InChIInChI=1S/C18H22O6S/c1-9-4-6-10(7-5-9)25(20,21)23-16-11-8-12-14-13(11)17(2,19)24-18(14,3)22-15(12)16/h4-7,11-16,19H,8H2,1-3H3/t11?,12?,13?,14?,15?,16-,17?,18?/m0/s1
InChIKeyUPLJZSGDYXHYNW-OLUJWQSMSA-N
MW366.44 g/mol
LogP1.80
Rot. Bonds3

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

[(4S,9S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate (PubChem CID 101012295) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is [(4S,9S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S,9S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
PubChem CID101012295
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Name[(4S,9S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C3CC4C2OC2(C)OC(C)(O)C3C42)cc1
InChIInChI=1S/C18H22O6S/c1-9-4-6-10(7-5-9)25(20,21)23-16-11-8-12-14-13(11)17(2,19)24-18(14,3)22-15(12)16/h4-7,11-16,19H,8H2,1-3H3/t11?,12?,13?,14?,15?,16-,17?,18?/m0/s1
InChIKeyUPLJZSGDYXHYNW-OLUJWQSMSA-N
XLogP1.80
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.80
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-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(4S,9S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate (CID 101012295) is [(4S,9S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S,9S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4S,9S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2C3CC4C2OC2(C)OC(C)(O)C3C42)cc1.
What is the InChIKey of [(4S,9S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate?
The InChIKey is UPLJZSGDYXHYNW-OLUJWQSMSA-N. The full InChI is InChI=1S/C18H22O6S/c1-9-4-6-10(7-5-9)25(20,21)23-16-11-8-12-14-13(11)17(2,19)24-18(14,3)22-15(12)16/h4-7,11-16,19H,8H2,1-3H3/t11?,12?,13?,14?,15?,16-,17?,18?/m0/s1.
What are the key properties of [(4S,9S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate?
[(4S,9S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate has a molecular weight of 366.44 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,9S)-4-hydroxy-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101012295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).