[1-methoxy-8-methyl-2-[(Z)-3-methylbut-1-enyl]-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] propane-1-sulfonate

C24H28O7S — CID 58749505

IUPAC[1-methoxy-8-methyl-2-[(Z)-3-methylbut-1-enyl]-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1cc(C)cc2c1Oc1ccc(/C=C\C(C)C)c(OC)c1C(=O)OC2
InChIInChI=1S/C24H28O7S/c1-6-11-32(26,27)31-20-13-16(4)12-18-14-29-24(25)21-19(30-22(18)20)10-9-17(23(21)28-5)8-7-15(2)3/h7-10,12-13,15H,6,11,14H2,1-5H3/b8-7-
InChIKeyRCHPUNMRKRMEMQ-FPLPWBNLSA-N
MW460.55 g/mol
LogP5.25
Rot. Bonds7

About [1-methoxy-8-methyl-2-[(Z)-3-methylbut-1-enyl]-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] propane-1-sulfonate

[1-methoxy-8-methyl-2-[(Z)-3-methylbut-1-enyl]-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] propane-1-sulfonate (PubChem CID 58749505) has the molecular formula C24H28O7S and a molecular weight of 460.55 g/mol. Its IUPAC name is [1-methoxy-8-methyl-2-[(Z)-3-methylbut-1-enyl]-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] propane-1-sulfonate.

Molecular Properties

Compound Name[1-methoxy-8-methyl-2-[(Z)-3-methylbut-1-enyl]-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] propane-1-sulfonate
PubChem CID58749505
Molecular FormulaC24H28O7S
Molecular Weight460.55 g/mol
Exact Mass460.16
IUPAC Name[1-methoxy-8-methyl-2-[(Z)-3-methylbut-1-enyl]-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1cc(C)cc2c1Oc1ccc(/C=C\C(C)C)c(OC)c1C(=O)OC2
InChIInChI=1S/C24H28O7S/c1-6-11-32(26,27)31-20-13-16(4)12-18-14-29-24(25)21-19(30-22(18)20)10-9-17(23(21)28-5)8-7-15(2)3/h7-10,12-13,15H,6,11,14H2,1-5H3/b8-7-
InChIKeyRCHPUNMRKRMEMQ-FPLPWBNLSA-N
XLogP5.25
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [1-methoxy-8-methyl-2-[(Z)-3-methylbut-1-enyl]-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] propane-1-sulfonate?
The IUPAC name of [1-methoxy-8-methyl-2-[(Z)-3-methylbut-1-enyl]-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] propane-1-sulfonate (CID 58749505) is [1-methoxy-8-methyl-2-[(Z)-3-methylbut-1-enyl]-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] propane-1-sulfonate.
What is the SMILES notation for [1-methoxy-8-methyl-2-[(Z)-3-methylbut-1-enyl]-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] propane-1-sulfonate?
The canonical SMILES for [1-methoxy-8-methyl-2-[(Z)-3-methylbut-1-enyl]-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] propane-1-sulfonate is CCCS(=O)(=O)Oc1cc(C)cc2c1Oc1ccc(/C=C\C(C)C)c(OC)c1C(=O)OC2.
What is the InChIKey of [1-methoxy-8-methyl-2-[(Z)-3-methylbut-1-enyl]-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] propane-1-sulfonate?
The InChIKey is RCHPUNMRKRMEMQ-FPLPWBNLSA-N. The full InChI is InChI=1S/C24H28O7S/c1-6-11-32(26,27)31-20-13-16(4)12-18-14-29-24(25)21-19(30-22(18)20)10-9-17(23(21)28-5)8-7-15(2)3/h7-10,12-13,15H,6,11,14H2,1-5H3/b8-7-.
What are the key properties of [1-methoxy-8-methyl-2-[(Z)-3-methylbut-1-enyl]-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] propane-1-sulfonate?
[1-methoxy-8-methyl-2-[(Z)-3-methylbut-1-enyl]-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] propane-1-sulfonate has a molecular weight of 460.55 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-8-methyl-2-[(Z)-3-methylbut-1-enyl]-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl] propane-1-sulfonate is sourced from PubChem (CID 58749505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).