[4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate

C23H30O6S — CID 11419131

IUPAC[4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate
SMILESCOc1c(C)c(OS(=O)(=O)c2ccc(C)cc2)cc(C(C)CC/C=C(/C)CO)c1O
InChIInChI=1S/C23H30O6S/c1-15-9-11-19(12-10-15)30(26,27)29-21-13-20(22(25)23(28-5)18(21)4)17(3)8-6-7-16(2)14-24/h7,9-13,17,24-25H,6,8,14H2,1-5H3/b16-7-
InChIKeySEAXWMCPVNYXGW-APSNUPSMSA-N
MW434.55 g/mol
LogP4.61
Rot. Bonds9

About [4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate

[4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate (PubChem CID 11419131) has the molecular formula C23H30O6S and a molecular weight of 434.55 g/mol. Its IUPAC name is [4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate
PubChem CID11419131
Molecular FormulaC23H30O6S
Molecular Weight434.55 g/mol
Exact Mass434.18
IUPAC Name[4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate
SMILESCOc1c(C)c(OS(=O)(=O)c2ccc(C)cc2)cc(C(C)CC/C=C(/C)CO)c1O
InChIInChI=1S/C23H30O6S/c1-15-9-11-19(12-10-15)30(26,27)29-21-13-20(22(25)23(28-5)18(21)4)17(3)8-6-7-16(2)14-24/h7,9-13,17,24-25H,6,8,14H2,1-5H3/b16-7-
InChIKeySEAXWMCPVNYXGW-APSNUPSMSA-N
XLogP4.61
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate (CID 11419131) is [4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate is COc1c(C)c(OS(=O)(=O)c2ccc(C)cc2)cc(C(C)CC/C=C(/C)CO)c1O.
What is the InChIKey of [4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate?
The InChIKey is SEAXWMCPVNYXGW-APSNUPSMSA-N. The full InChI is InChI=1S/C23H30O6S/c1-15-9-11-19(12-10-15)30(26,27)29-21-13-20(22(25)23(28-5)18(21)4)17(3)8-6-7-16(2)14-24/h7,9-13,17,24-25H,6,8,14H2,1-5H3/b16-7-.
What are the key properties of [4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate?
[4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate has a molecular weight of 434.55 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-5-[(Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methoxy-2-methylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11419131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).