[(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate

C23H26O6S — CID 88883978

IUPAC[(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate
SMILESC=C1CC=C2C3(C)COC4(OC)C(O)[C@]12C=C(OS(=O)(=O)c1ccc(C)cc1)C34C
InChIInChI=1S/C23H26O6S/c1-14-6-9-16(10-7-14)30(25,26)29-18-12-22-15(2)8-11-17(22)20(3)13-28-23(27-5,19(22)24)21(18,20)4/h6-7,9-12,19,24H,2,8,13H2,1,3-5H3/t19?,20?,21?,22-,23?/m1/s1
InChIKeyODHWERMOECNPPO-XRDBWRKDSA-N
MW430.52 g/mol
LogP3.23
Rot. Bonds4

About [(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate

[(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate (PubChem CID 88883978) has the molecular formula C23H26O6S and a molecular weight of 430.52 g/mol. Its IUPAC name is [(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate
PubChem CID88883978
Molecular FormulaC23H26O6S
Molecular Weight430.52 g/mol
Exact Mass430.15
IUPAC Name[(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate
SMILESC=C1CC=C2C3(C)COC4(OC)C(O)[C@]12C=C(OS(=O)(=O)c1ccc(C)cc1)C34C
InChIInChI=1S/C23H26O6S/c1-14-6-9-16(10-7-14)30(25,26)29-18-12-22-15(2)8-11-17(22)20(3)13-28-23(27-5,19(22)24)21(18,20)4/h6-7,9-12,19,24H,2,8,13H2,1,3-5H3/t19?,20?,21?,22-,23?/m1/s1
InChIKeyODHWERMOECNPPO-XRDBWRKDSA-N
XLogP3.23
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate (CID 88883978) is [(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate is C=C1CC=C2C3(C)COC4(OC)C(O)[C@]12C=C(OS(=O)(=O)c1ccc(C)cc1)C34C.
What is the InChIKey of [(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate?
The InChIKey is ODHWERMOECNPPO-XRDBWRKDSA-N. The full InChI is InChI=1S/C23H26O6S/c1-14-6-9-16(10-7-14)30(25,26)29-18-12-22-15(2)8-11-17(22)20(3)13-28-23(27-5,19(22)24)21(18,20)4/h6-7,9-12,19,24H,2,8,13H2,1,3-5H3/t19?,20?,21?,22-,23?/m1/s1.
What are the key properties of [(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate?
[(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate has a molecular weight of 430.52 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-13-hydroxy-9-methoxy-6,10-dimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-11-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88883978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).