[(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate

C22H25IO6S — CID 89195072

IUPAC[(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=C(I)[C@]34C(=CCC3C)C3(C)COC(O)(C4O)C23C)cc1
InChIInChI=1S/C22H25IO6S/c1-12-5-8-14(9-6-12)30(26,27)29-17-16(23)21-13(2)7-10-15(21)19(3)11-28-22(25,18(21)24)20(17,19)4/h5-6,8-10,13,18,24-25H,7,11H2,1-4H3/t13?,18?,19?,20?,21-,22?/m1/s1
InChIKeyZFFSKRTZDNMHAM-IXDXAHJXSA-N
MW544.41 g/mol
LogP3.42
Rot. Bonds3

About [(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate

[(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate (PubChem CID 89195072) has the molecular formula C22H25IO6S and a molecular weight of 544.41 g/mol. Its IUPAC name is [(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate
PubChem CID89195072
Molecular FormulaC22H25IO6S
Molecular Weight544.41 g/mol
Exact Mass544.04
IUPAC Name[(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=C(I)[C@]34C(=CCC3C)C3(C)COC(O)(C4O)C23C)cc1
InChIInChI=1S/C22H25IO6S/c1-12-5-8-14(9-6-12)30(26,27)29-17-16(23)21-13(2)7-10-15(21)19(3)11-28-22(25,18(21)24)20(17,19)4/h5-6,8-10,13,18,24-25H,7,11H2,1-4H3/t13?,18?,19?,20?,21-,22?/m1/s1
InChIKeyZFFSKRTZDNMHAM-IXDXAHJXSA-N
XLogP3.42
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate (CID 89195072) is [(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2=C(I)[C@]34C(=CCC3C)C3(C)COC(O)(C4O)C23C)cc1.
What is the InChIKey of [(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate?
The InChIKey is ZFFSKRTZDNMHAM-IXDXAHJXSA-N. The full InChI is InChI=1S/C22H25IO6S/c1-12-5-8-14(9-6-12)30(26,27)29-17-16(23)21-13(2)7-10-15(21)19(3)11-28-22(25,18(21)24)20(17,19)4/h5-6,8-10,13,18,24-25H,7,11H2,1-4H3/t13?,18?,19?,20?,21-,22?/m1/s1.
What are the key properties of [(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate?
[(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate has a molecular weight of 544.41 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-9,13-dihydroxy-12-iodo-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 89195072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).